36655
  -OEChem-10171906353D

 33 33  0     0  0  0  0  0  0999 V2000
    1.2864    0.5798    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    0.7554    2.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -2.3778   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -1.8038    1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.1936   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -0.0499   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    0.3727    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.2712   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.9622    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.1181   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.7584    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    2.2575   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    0.1045   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    2.4802   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342    1.4037   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -1.4866    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -3.7606   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.0807   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -0.6438   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -0.9279    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263    0.8069    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.5230    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    1.2390    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -1.1433   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9751    0.6012   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -0.4420   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    3.1004    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -0.7097   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    3.4918   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873    1.5779   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -3.9228   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -4.3416   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -4.0860    0.5766 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 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  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 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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36655

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
57
89
54
63
97
70
42
91
100
13
3
28
76
88
38
7
41
74
10
35
66
26
48
43
99
64
98
29
8
65
61
30
60
27
62
77
5
12
21
33
14
16
15
11
49
17
19
83
84
55
86
68
79
50
31
44
52
34
58
93
4
92
90
24
36
53
23
73
47
67
95
32
75
56
94
2
87
72
71
22
6
69
40
96
20
59
9
46
51
85
45
37
39
81
80
82
78
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.09
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.63
17 0.28
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
4 -0.57
7 0.28
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 4 acceptor
1 8 hydrophobe
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00008F2F00000001

> <PUBCHEM_MMFF94_ENERGY>
43.7179

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18265612083239462301
10803635 8 18409449142545197806
11127187 94 18342178898795158254
11315181 36 17846501397074737744
116883 192 17764286724761830055
12500047 106 18410007702836294708
12892183 10 9583524200943796924
13675066 3 11097855212202862036
15163728 17 17608362446348058965
15463212 79 18040147423064635658
167882 2 17902227819475901806
16945 1 18193527122033797745
17870717 6 18271819994941334382
200 152 16487253240780046636
20325693 3 18335707121846291676
20645476 183 18186796955008446335
20871999 31 18408037433301171021
22849339 104 18339939172483241566
23402539 116 18410848837399874845
23419403 2 17273121630063824107
23526113 38 17631433717792072792
23557571 272 18195511821746751176
23559900 14 18272081713369546888
27216 239 11458420267216264726
2748010 2 17832962212321101049
298252 57 18041840597514264425
559249 180 18189331274188415618
57003041 14 18056482978512925882
57262259 84 18339360902328435007
81228 2 18049140461991524003
9709674 26 18199456830891516096

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
8.36
3.01
1.23
17.84
3.06
-0.39
-1.12
4.37
-4.06
0.49
0.32
-0.13
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.794

> <PUBCHEM_SHAPE_VOLUME>
189.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$