95266
 OpenBabel05082101313D

 36 37  0  0  1  0  0  0  0  0999 V2000
    0.8716   -0.7125   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    1.5400   -0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.2841   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -0.3010   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    1.0894    0.3750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5630    0.6544   -0.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5827   -1.7592    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.5242   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.8348    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    2.0893    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    0.4320    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    1.3784   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -0.8796    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    1.0053   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -1.2528    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -0.3103   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -0.2103   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -0.6802    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.0768    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    0.9866   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -2.3056    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -2.4262    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -0.9408    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -3.2408   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -2.2520   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -3.0298   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    1.8902    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.2962    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    1.7957    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    2.1821   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    3.0855    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476    2.4051   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -1.6230    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688    1.7389   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -2.2768    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -0.6008   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  1  0  0  0
  6  9  1  0  0  0  0
  6 20  1  6  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95266

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
16
28
22
27
25
15
6
20
39
32
2
17
35
29
19
3
34
30
11
9
38
12
14
24
21
33
36
23
37
10
31
26
7
18
8
1
13
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.56
3 0.28
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
5 0.28
6 0.56
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 3 7 8 hydrophobe
6 1 2 3 4 5 6 rings
6 11 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000174220000001C

>  <PUBCHEM_MMFF94_ENERGY>
47.9845

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408882919378641629
10922523 26 18260549996298242909
10980938 120 18413388748056712656
11370993 70 18335133228347829131
12932764 1 17896044243495767121
13296908 3 18411704253372538055
13380535 76 18335421330448398130
14144814 61 18409450254609326977
14289901 80 18059852853124702595
15219456 202 18409449193652288413
15375358 24 18260263079392155385
15375462 6 18413107259947498700
15442244 35 18123472682987829073
15536298 74 18411138017494757331
16945 1 18266474263295065156
17492 89 18412544284805087591
18186145 218 18187647938717597165
200 152 18060134341049715997
20201158 50 18410014325396355147
20279233 1 18187368744178616777
20281475 54 18060699477384246483
204376 136 18127128791463734984
20645477 56 18187363204135613309
20645477 70 18412260610625084767
20671657 53 18197506112411384398
21501502 16 18271530780059503345
21524375 3 18266178525344186640
21730867 7 18411139138581428836
221490 88 18410584976147354610
23402539 116 17968927725590783901
23557571 272 18040151808205483869
23559900 14 18270113492338455834
2748010 2 18261689120077229771
296302 2 18186801404505030605
33824 294 18409728486569458346
34934 24 18341326781921509965
474229 33 18195245748617338728
5104073 3 18408605842690769729
5262128 65 18057619663098784518
58051976 378 18335699494058155469
581208 293 18410009961672600616
69090 78 18409163308139712767
7364860 26 18342740689392265678
74978 22 18266183829285633017
81539 233 18336546109680019340
9709674 26 18408609175459108307

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.72
2.26
0.92
4.58
0.48
0.08
-1.16
-0.39
-2.02
-0.11
-0.25
0.29
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.71

>  <PUBCHEM_SHAPE_VOLUME>
181.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
