81464
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.8018    1.5637    0.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    2.2566   -1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -0.8747    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -0.6066    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -0.5867    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    0.8487    1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -0.7838   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    1.8133    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    0.1356   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -0.9497   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    1.5464   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -2.3474   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -0.4165   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    1.8301   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -3.4290    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -1.9347   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -0.3199   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -1.2541    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -0.8738    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391    0.4484    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -1.2294    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291    0.9815    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    1.0843    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -1.8277   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.1630   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331    1.7590   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    2.8358    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    0.0167   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.0126   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -0.8654   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -0.8138    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    2.2891   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    1.7239    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094   -2.4497   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.4948   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205   -1.0363   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246   -0.5697   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151    0.6337   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319   -3.3286    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -3.3743    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -4.4198    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81464

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
34
38
9
51
16
54
47
14
20
48
21
44
3
17
32
24
7
2
37
6
35
26
43
29
18
8
31
42
12
49
4
10
13
19
33
46
28
25
39
11
50
45
5
30
27
53
40
15
22
23
41
52

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
14 0.66
2 -0.57
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
4 9 10 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00013E3800000022

>  <PUBCHEM_MMFF94_ENERGY>
4.3028

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060144198274012547
10378564 45 18267282310785968293
11045977 3 11095891496845789693
11321824 6 17107910825693506722
12617007 42 17312820493912165013
12670545 2 18202847668864021623
13083527 12 18264191549077209322
13549 16 18336824281974754181
14251757 17 17969486131342089221
20621476 51 17327730704862112906
20626108 58 16271349942262861197
20645477 70 18261399987057643042
23419403 2 17626342841469017448
23526113 38 17749390342984855251
23598291 2 18127990623516431474
251288 83 9943534046072863813
257057 1 18121216481223100954
59682541 52 18267281228517779783
6438754 60 18044643210062787291
9882013 296 8502379932063063045
9925002 15 16091745485947548483

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.43
3.07
1.52
8.26
1.34
0.39
3.68
-3.99
-3.54
0
0.93
-0.4
-0.94

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.411

>  <PUBCHEM_SHAPE_VOLUME>
188.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
