92776
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
    0.3411    0.7090    0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5229    0.4821   -0.9427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9089   -0.0896   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    1.4070   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    2.2022    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -0.9804   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.1259    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    0.7733    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.5589    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798   -1.4431   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -0.6305   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -1.2008    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552   -0.3555    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.2422   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952    0.8015    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    0.3945    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.7398   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -1.1627   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    0.1624   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    2.3773   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    1.6542   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    2.6282   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    2.4157    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    2.7806    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -1.6808   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.1818    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -0.1992    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    1.4387    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -2.5032   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -1.5259   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695   -1.8358    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423   -1.8198    2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -0.4578    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929   -2.0701   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383   -1.6743    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3584   -0.6633   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716    0.4411    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    1.3811    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526    1.4798    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92776

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
32
21
55
33
46
39
52
47
35
45
22
13
48
42
44
30
50
38
51
14
10
9
40
23
18
29
54
49
26
36
5
34
37
41
8
53
31
20
28
25
27
4
17
3
12
15
16
7
19
43
24
2
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 -0.29
12 0.14
13 -0.28
14 0.14
15 0.14
2 0.14
25 0.15
28 0.15
29 0.15
30 0.15
4 0.14
6 -0.29
7 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
3 13 14 15 hydrophobe
4 1 3 7 11 hydrophobe
6 2 4 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00016A6800000020

>  <PUBCHEM_MMFF94_ENERGY>
29.3646

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10087640424790967867
10447042 23 18409720785634886294
10912923 1 18341338876702389833
117890 112 16630532778686180273
11796584 16 16732979829795355291
12251169 10 17989483026694427214
13167823 11 18342739650284772663
14123238 8 18202003252761096687
14178342 30 18051693244402156192
14251764 18 18410580600176651033
14252887 29 18060430087870669518
14911166 2 11025800873354284670
15788980 27 17967532372368008909
15885798 251 18334577919067510701
17834072 33 18272369819406159351
17834072 8 14707204414077369595
18186145 218 10953742252423677055
19784866 240 16878225247553480610
20645477 70 18333734623682090174
21250096 35 18409729564679816947
21501925 9 18411702075681616316
21637258 2 16661194859613675282
22218785 32 10953462912103819456
22224240 67 18342447171934133250
22485316 2 18341897402760232095
23253445 4 17632286887243873186
23402539 116 18412258424760959669
23557571 272 17774453676249024332
23559900 14 17530972422957701176
23590187 302 11602821306824642734
26918003 58 18333731320867855995
270888 7 12462698812598384386
3060560 45 11458423535902596688
4072396 5 18201718431735843607
42 15 18408887330293788557
449060 50 13901907817001127021
465052 167 18407761435035802334
4990 188 12829490341792760249
5104073 3 18341057406120757105
5374978 207 18343585135570517432
573450 72 18272370867531167027
633830 44 11891338694245102395
7164475 11 18262243209582139820
76465 3 17749942251168040074

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
12.18
1.66
0.99
12.71
0.46
-0.08
-4.3
-3.02
-0.69
0.03
-0.47
-0.11
-0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.962

>  <PUBCHEM_SHAPE_VOLUME>
184.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
