95978
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -0.1460   -0.9946   -0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    0.5684    0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    0.2021   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.1734   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -0.2865    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -0.0595   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -1.1617    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    0.7377    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -0.8573    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    1.5917    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.0905   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.5236   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    0.1685   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -0.3637   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.8488   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -1.2994    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -0.1191    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    0.7064   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661   -1.0265   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.0524    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -2.1890    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.7565    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    0.6397    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201   -0.8337    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -0.7009    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -1.8609    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    1.6392    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    2.3464   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    1.8869    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -0.5174   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849    0.8021   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    1.1527   -1.2020 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 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95978

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
10
43
2
4
72
68
60
3
46
63
16
64
6
14
26
55
52
73
40
57
34
79
17
18
45
58
48
31
75
83
42
30
59
7
5
36
66
29
77
51
56
82
24
13
39
61
81
21
32
12
80
11
25
85
84
69
33
54
27
76
67
53
62
28
47
74
71
20
15
86
65
9
50
19
35
78
37
44
38
23
8
70
49
41

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
6 0.06
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
3 3 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000176EA0000000A

>  <PUBCHEM_MMFF94_ENERGY>
8.8022

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17989204871548205287
11401426 45 13695862641044445423
12251169 10 14490476400261418294
124424 183 9295289439319051155
12932764 1 17274805944491461347
13214271 11 18408882928221381237
14123238 8 17312821597660457580
14251731 8 11671791459284558858
14252887 29 13984659214324066208
17834072 33 16805609221751578030
1986462 14 15410608216187187341
20281407 28 8718830907429200214
204376 136 17603586330966316946
20645477 56 17703501203577383448
20645477 70 14764352652318275660
20671657 1 17679033830958843268
20767249 13 8214146235484763544
20828058 21 18410294726710317638
20871999 31 16844993698293951173
21119208 17 16630525141902037580
21501925 9 12468359050764621550
22485316 2 10087921874161151708
22959321 94 8790885160225444316
23402539 116 17489297586517115828
23402655 69 17489588944224195456
42 15 12251899278914883524
449060 50 15864073178571082806
4990 188 17489872635451367454
9882013 296 17095240324003317598

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.93
1.18
1
5.98
0.1
-0.08
2.69
-0.03
-0.57
0.12
0.14
0.06
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.189

>  <PUBCHEM_SHAPE_VOLUME>
149.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
