87793
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.3657    0.7372    1.1832 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -0.8348   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -1.3229    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.3362   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -1.7905    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.8050    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -0.6688    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    2.0040   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -0.6318   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    0.6010   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    1.4378    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -1.6670   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -0.0508   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -0.5585    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -2.1676    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -0.0053   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -1.1596   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -2.6215   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -2.1796    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    0.4960    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    1.1186    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    2.8541    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.3079   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    1.8111    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -1.4331   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    0.8610   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436    2.4273    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87793

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
45
14
67
39
63
16
5
4
69
33
48
71
9
3
60
6
72
55
27
57
2
46
43
25
50
29
44
59
21
54
58
26
38
30
8
13
70
41
10
64
66
18
34
23
53
22
51
52
11
31
36
61
20
28
42
12
37
32
49
7
40
17
62
68
47
56
65
24
15
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
10 -0.15
11 -0.11
25 0.15
26 0.15
27 0.15
5 0.18
7 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 hydrophobe
5 1 7 9 10 11 rings
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000156F10000002D

>  <PUBCHEM_MMFF94_ENERGY>
7.3467

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18338236084748037028
10857977 72 15286507348362319543
12162725 195 18341610442920425844
12251169 10 11819282147820394519
124424 183 18260550005136214090
12897270 3 17489584567177721678
13618510 140 18336830908893235108
13764800 53 18041575705532461923
14250199 8 18272657852413140492
14251711 518 17980769241977476792
14390081 3 18408040697571209383
15775835 57 18261114032472182140
17357990 137 17697042435630762923
18186145 218 18412827949644490895
18522851 268 17346884437739934532
19973954 147 18267031724638926352
20201158 50 18343865528394797892
20281407 28 9655582915445676674
20645476 183 18129653081266898663
20653085 51 18270972249558545811
20711985 344 12822470999394995275
20871998 22 10447928382005911462
21028194 46 18187370925726928706
21524375 3 18187364302892827947
21947302 44 18412826910694928446
230 275 18410853265795493186
23552423 10 17985542243924464879
23557571 272 17274521209476454131
305870 269 18041272180278341874
353137 74 18343017774722632481
369184 2 13479142306339960039
449060 23 11240000057391332302
549884 4 18341336582773141820
63268167 104 18337113341436116866
8050 44 18339075020567617840
81228 2 17607551290002616251

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.22
5.18
1.91
1.07
1.44
0.26
0.05
2.02
-1.11
0.41
0.25
-0.3
-0.05
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.948

>  <PUBCHEM_SHAPE_VOLUME>
142

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
