52937356
  -OEChem-05062419153D

 64 67  0     1  0  0  0  0  0999 V2000
    0.3930   -1.8919    1.2690 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7375   -0.8376   -0.4941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0488   -2.1099   -1.0602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8350   -1.1326    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.6158   -2.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -2.8606    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    0.2564   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -0.1740   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -0.6129   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    0.5780   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.6063   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -2.5243    2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -0.4734   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.0441   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -0.5568   -2.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    2.6024   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.8939    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.0335   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -1.3793   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.5635    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157   -0.4790    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    3.8863   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    3.1776    1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    4.1739    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240   -1.2481    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204    0.6947    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -0.4632    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769   -0.2111    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -0.9398    2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -2.7831   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -0.2432    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -1.7712    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -1.7002   -3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   -2.1987   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -3.2319    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -3.7245    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.5334   -3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    1.6415   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -1.7663    3.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -3.0761    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -3.2204    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    0.6733   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.9664   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -0.3950   -2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.6527   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    2.3970   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    1.1319    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -0.6053    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    1.0486    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -2.1974   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    1.2942    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.1456   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -1.4997   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    4.6620   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    3.4018    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    5.1735    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2460   -1.9540    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    1.5043    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    0.5521    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599   -1.1059    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3408   -0.1086    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -0.2962    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728   -1.9647    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149   -0.9218    3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 22  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  2  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 25  1  0  0  0  0
 19 50  1  0  0  0  0
 20 26  2  0  0  0  0
 20 51  1  0  0  0  0
 21 27  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  2  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  2  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52937356

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
59
31
96
22
53
107
105
82
45
98
72
66
87
92
41
47
19
100
68
110
79
34
89
125
58
122
94
63
74
38
42
93
51
81
115
109
99
67
121
86
62
36
5
120
24
91
95
60
83
77
90
119
78
14
70
118
10
101
76
97
84
50
3
85
103
23
113
28
112
55
111
73
116
27
25
56
40
124
29
48
44
8
75
104
71
4
11
69
16
126
21
39
106
17
6
108
26
32
117
15
61
46
52
123
49
43
102
54
37
114
33
18
65
30
35
2
7
80
12
13
64
20
57
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.81
10 0.14
11 0.03
12 0.27
13 0.03
15 -0.3
16 -0.15
17 -0.15
19 -0.15
2 0.28
20 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
28 -0.15
4 0.27
44 0.15
45 0.15
46 0.15
47 0.15
5 0.14
50 0.15
51 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 0.27
61 0.15
7 -0.17
8 -0.28
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 15 hydrophobe
1 29 hydrophobe
5 1 2 3 4 6 rings
5 10 14 18 21 27 hydrophobe
5 2 3 5 7 8 rings
6 11 16 17 22 23 24 rings
6 13 19 20 25 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
0327C28C00000001

> <PUBCHEM_MMFF94_ENERGY>
87.1058

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.131

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17912084945635154637
10930396 42 18340753945591839808
11421498 54 18188215307802008969
11578080 2 17273695338836358185
12035758 1 18131630110289047488
12293681 4 18194429820990349275
12422481 6 18200603470978919520
12788726 201 18336841831316822308
13140716 1 18126574650698903031
13965767 371 17051658823026665409
14020679 6 18047185530148760832
14028597 1 18187652357885563104
14466204 15 18341621416667524585
14787075 74 18260840309948578295
14955137 171 18272099317770410895
15131766 46 15553581025336981954
15840311 113 16271666515575392123
1601671 61 18059032600418400613
17349148 13 17968957313425476342
18769570 83 18273503359548209795
19958102 18 8357987727545525800
20600515 1 18272937167311354236
21304253 335 16702038477541772129
22121540 332 16628835050728057049
22223350 30 17752212935357145771
24893992 56 18261119591425797641
3380486 77 17750537168177962628
34934 24 18270131097852474989
3493558 16 16486981708335940792
392239 28 18409165493919344752
469060 322 18264508212125312400
58260988 647 15357702955159282848
6086070 43 18265313132715726645
70251023 43 17623890883416516327
7226269 152 18408885122902300620
81228 2 17981080502932323476

> <PUBCHEM_SHAPE_MULTIPOLES>
591.83
10.21
3.7
2.37
6.82
4.31
-0.11
-4.47
6.15
-0.25
1.09
1.34
-0.77
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1267.307

> <PUBCHEM_SHAPE_VOLUME>
330.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$