65402114
  -OEChem-04192402213D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.3654    2.6723   -0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    1.7825    1.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150    0.3241   -0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8577   -0.8198    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -0.9715    0.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6051    0.2770   -1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -0.8227   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    0.1796   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.3122    0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5682    1.6460    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -2.2894    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.9517   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.8205    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -1.5346    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.6472    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.7617    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -0.1461    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    0.0623   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    1.2234   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -0.5686   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -1.7541   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -0.5730   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    1.0940   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -1.1064    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -2.3674    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -2.3678    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -3.1458    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -1.7629   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -0.2144   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.6733    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.4943    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    1.1679    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -0.7527    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031   -2.1114   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -2.2056    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    3.5419   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 36  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  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  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65402114

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
3 0.06
36 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 1 2 10 anion
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
03E5F50200000003

> <PUBCHEM_MMFF94_ENERGY>
33.9727

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9595437567832746101
12532896 13 17834960763076769445
13024252 1 13335035858327333901
13296908 3 18336824290021363318
14128692 85 17677339436211020327
14817 1 12750666460603686925
16945 1 17241028951612616823
19010151 120 17131252641137847631
20361792 2 18343021137592315575
20645477 70 17757266355814178779
20653085 51 16226048855579404949
20711983 138 18411136930825969867
20711985 344 18266164050666082681
20871998 22 18263647436148578635
21061003 4 18341896341602895947
21296965 67 18410295856202456787
21501502 16 18272374144428014736
21524375 3 17335623011962751120
23526113 38 18119222155881769837
23557571 272 17459175451382018733
23559900 14 18261098665817655690
2748010 2 18339348755859988180
298252 57 16300054707292265853
305870 269 10951781746019065404
81228 2 18340488846376018265

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.26
2.22
1.3
4.33
0.67
-0.03
-4.22
0.15
-0.69
0.56
-0.47
0.16
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.914

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$