
  -ISIS-  -- StrEd -- 

 39 43  0  0  0  0  0  0  0  0999 V2000
    2.8199   -2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -0.7352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4407   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560    2.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    0.9733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8045   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -3.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -4.2605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -4.5556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -3.3592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   -3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    0.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    1.0345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7253    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424    3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    4.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    4.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    3.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    2.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    0.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    3.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    3.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  0  0  0  0
 24 25  1  6  0  0  0
 24 32  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <INSCoV>
INSCoV-180

>  <HBA>
6

>  <HBD>
4

>  <MCE_18>
102.538

>  <MW>
542.23

>  <SA>
4.7483

>  <TopoPSA>
121.89

>  <nARing>
2

>  <nRot>
8

>  <numStereoCenters>
3

$$$$

  -ISIS-  -- StrEd -- 

 35 38  0  0  0  0  0  0  0  0999 V2000
   -0.9928   -3.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -4.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -3.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6066   -4.4593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -4.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -2.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -3.8503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -3.8555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -2.4932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -0.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    2.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    3.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    4.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    3.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    2.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <INSCoV>
INSCoV-181

>  <HBA>
5

>  <HBD>
6

>  <MCE_18>
90.235

>  <MW>
492.21

>  <SA>
4.1137

>  <TopoPSA>
135.02

>  <nARing>
2

>  <nRot>
7

>  <numStereoCenters>
1

$$$$

  -ISIS-  -- StrEd -- 

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.2423    6.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    5.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    4.1153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9009    4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    3.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    2.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    3.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1327    2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    3.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -0.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -1.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -2.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -4.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -4.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -4.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -5.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -3.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -1.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -6.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <INSCoV>
INSCoV-182

>  <HBA>
7

>  <HBD>
5

>  <MCE_18>
68.793

>  <MW>
423.2

>  <SA>
3.7637

>  <TopoPSA>
123.18

>  <nARing>
1

>  <nRot>
8

>  <numStereoCenters>
2

$$$$

  -ISIS-  -- StrEd -- 

 38 42  0  0  0  0  0  0  0  0999 V2000
   -3.2777    0.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    2.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    1.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    3.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551   -2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -2.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373   -2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    1.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    3.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    2.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    0.7786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -0.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 27 32  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37  1  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <INSCoV>
INSCoV-183

>  <HBA>
4

>  <HBD>
2

>  <MCE_18>
66.154

>  <MW>
513.25

>  <SA>
2.75941

>  <TopoPSA>
70.59

>  <nARing>
1

>  <nRot>
4

>  <numStereoCenters>
0

$$$$

  -ISIS-  -- StrEd -- 

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.3699    0.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -0.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -2.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -0.9771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    0.6115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3641    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    3.1116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    3.9761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    3.6073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    0.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -2.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -3.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -3.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -3.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <INSCoV>
INSCoV-184

>  <HBA>
5

>  <HBD>
3

>  <MCE_18>
78.857

>  <MW>
393.1

>  <SA>
4.1221

>  <TopoPSA>
107.28

>  <nARing>
1

>  <nRot>
3

>  <numStereoCenters>
1

$$$$

  -ISIS-  -- StrEd -- 

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.1262    1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    2.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    4.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -1.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -1.0977    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -1.9616    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -2.9622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -1.4707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5667   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -2.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -2.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -1.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -2.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -3.1158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -4.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -3.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 21 29  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <INSCoV>
INSCoV-185

>  <HBA>
5

>  <HBD>
3

>  <MCE_18>
100

>  <MW>
503.12

>  <SA>
4.2538

>  <TopoPSA>
137.24

>  <nARing>
2

>  <nRot>
6

>  <numStereoCenters>
1

$$$$

  -ISIS-  -- StrEd -- 

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.2971    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    1.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681    0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -0.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2995   -1.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -3.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -1.4916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.1039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    0.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -0.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    1.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4358    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    3.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  6  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
M  END
>  <INSCoV>
INSCoV-186

>  <HBA>
4

>  <HBD>
6

>  <MCE_18>
60.455

>  <MW>
375.14

>  <SA>
4.3584

>  <TopoPSA>
138.35

>  <nARing>
1

>  <nRot>
6

>  <numStereoCenters>
3

$$$$

  -ISIS-  -- StrEd -- 

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.1276   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975   -1.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -0.4803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2203    0.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -2.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4340    0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    1.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    2.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -2.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  1  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 13  1  0  0  0  0
 21 23  1  6  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
  3 29  2  0  0  0  0
 23 30  1  0  0  0  0
M  END
>  <INSCoV>
INSCoV-187

>  <HBA>
6

>  <HBD>
3

>  <MCE_18>
87.63

>  <MW>
414.17

>  <SA>
4.4926

>  <TopoPSA>
138.42

>  <nARing>
2

>  <nRot>
4

>  <numStereoCenters>
2

$$$$

  -ISIS-  -- StrEd -- 

 34 37  0  0  0  0  0  0  0  0999 V2000
   -4.2763   -3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -1.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -2.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -1.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054   -2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -3.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -2.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.2261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8431   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    0.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    0.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    3.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    3.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    2.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    1.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <INSCoV>
INSCoV-188

>  <HBA>
4

>  <HBD>
5

>  <MCE_18>
74.412

>  <MW>
459.23

>  <SA>
3.642

>  <TopoPSA>
107.19

>  <nARing>
1

>  <nRot>
7

>  <numStereoCenters>
2

$$$$

  -ISIS-  -- StrEd -- 

 33 37  0  0  0  0  0  0  0  0999 V2000
   -2.6296   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    1.9600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6026    2.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    3.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    4.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    1.5613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6185    0.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -0.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -1.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -1.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3630   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -3.1185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -4.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613   -3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -2.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  6  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 31  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <INSCoV>
INSCoV-189

>  <HBA>
6

>  <HBD>
6

>  <MCE_18>
97.875

>  <MW>
447.19

>  <SA>
4.3636

>  <TopoPSA>
143.22

>  <nARing>
2

>  <nRot>
6

>  <numStereoCenters>
3

$$$$
