118658
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.4488   -0.6647    1.0292 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -1.9538   -0.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    0.5503   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    0.9203    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -0.0100   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    0.4791    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -0.8809    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.3859    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    1.8370   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.6631    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    1.4791   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    1.6720   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.3482    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    0.0538    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    0.6975   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -0.1740   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.9530   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    1.3201    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    1.9058   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    2.6527   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    2.0042    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -1.6135    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -0.7899   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -0.4606    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118658

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
9
29
18
16
19
14
26
11
2
7
17
8
10
13
20
6
5
21
23
15
4
22
30
3
25
24
12
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.37
10 0.14
18 0.15
2 -0.57
3 0.23
6 -0.28
7 0.7
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 3 4 5 hydrophobe
3 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001CF8200000009

>  <PUBCHEM_MMFF94_ENERGY>
19.8809

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17774996938209225414
12897270 3 18271528593899732149
12932764 1 18339649953479392345
14325111 11 18410854339141769112
14390081 3 18410573955287380545
15310529 11 15769784541165824168
15775835 57 18333730195676303000
18186145 218 17988655051214868696
20201158 50 17418098745330431460
20281407 28 10665221532383051664
20653085 51 18336562572136677536
20671657 1 17979357456542039147
21028194 46 18408889511942067682
21293036 1 18060136574073974913
23402539 116 18130212822737214156
23552423 10 18119808019702480235
305870 269 18261386694355524906
3248919 1 17167868560133381561
5084963 1 17822005372211595282

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
5.67
1.56
0.99
0.16
0.05
0.19
-2.2
-0.03
-0.83
-0.01
0.78
0.06
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.313

>  <PUBCHEM_SHAPE_VOLUME>
132.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
