89385
 OpenBabel05082101313D

 38 37  0  0  1  0  0  0  0  0999 V2000
    0.8956   -0.4328    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173   -1.3773   -1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    0.8001    0.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4678    1.3240   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    1.4964   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.1603   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.5028   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.2638    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.7829    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.1151    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    0.7857   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -1.1048    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.4340   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -2.6521    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    0.7180   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    2.3080   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    1.8782   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    2.2541    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -0.1706    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -0.5899   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.1116   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.4565   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    0.9598    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    1.9027    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.4147    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    2.7671    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    0.5637    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707   -0.3354    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -1.0538    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069    0.7505   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    0.1869   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.8279   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -1.0429    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -1.4778    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -1.8432    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -2.4036    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -3.3738    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -3.0871   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89385

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
27
34
11
26
29
30
14
1
36
23
35
5
7
31
8
9
21
28
16
33
37
17
32
38
13
22
12
6
24
25
10
20
19
4
15
2
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
3 8 11 12 hydrophobe
4 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00015D2900000022

>  <PUBCHEM_MMFF94_ENERGY>
40.357

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334576853899680116
108231 29 18271810146143896824
11132069 177 18343576361041891830
12382932 28 18409452470891651009
12423570 1 12341962041609197084
12500047 106 18335976481316476029
14115302 16 14779561079736602369
14178342 30 18335150769547985337
14251717 144 18341607088614316799
15375358 24 18261106332091867973
15775835 57 18272085019597273389
16945 1 17846503638124519828
18175812 5 18333725844858581901
18186145 218 17703514405758595424
20201158 50 18334294232598984201
20279233 1 18259989245610637557
20511035 2 18052823838454909332
20645477 70 18200307694362415967
21501502 16 18049438149942593737
23380061 330 18335702784055858083
23402539 116 18334568057806437150
23419403 2 15888772332804908816
23557571 272 17095518475202875261
2748010 2 18265057014476838269
3250762 1 17613706029835166308
5337951 7 17916872447064498312
53812653 166 18411135827119419713
568465 68 18341617031099642936
7364860 26 18196370321205609791

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.81
2.14
1.12
3.19
1.08
-0.02
-0.47
0.86
-0.18
0.05
-0.16
-0.09
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.767

>  <PUBCHEM_SHAPE_VOLUME>
171

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
