43692220
  -OEChem-04242404463D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.9371   -2.1931   -1.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.7119    0.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -3.1801    0.4455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    0.5833   -1.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    0.0844    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850    1.0115    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -1.2518    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    1.6289   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    0.3978    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    2.2521   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    1.0152   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    1.6385   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    2.5657   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133   -2.2391   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    0.9233    1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    0.3518    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    0.0335   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.1041    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -4.2298   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -1.1321    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -1.7174    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -0.2084    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    2.5565    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    1.8985   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -0.3139    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    3.0059   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568    1.8825   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    3.5316   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.2822    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -3.1674    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    0.2617    2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -0.3065   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326   -0.5530    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -5.1129   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -4.4598   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -3.9190   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43692220

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
77
86
126
112
89
79
91
18
38
116
105
115
21
73
127
117
13
90
123
76
26
120
63
122
72
97
58
92
106
3
12
88
62
98
41
101
51
100
56
50
61
40
46
74
111
87
53
5
16
80
48
15
42
121
29
85
8
119
44
4
20
104
110
52
103
9
75
57
45
125
65
47
99
33
32
11
124
14
118
68
59
55
35
49
22
83
36
107
54
66
81
95
64
2
69
113
7
78
108
27
23
28
31
70
84
114
37
82
39
6
93
60
34
17
19
96
102
10
24
43
71
25
94
67
109

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 0.17
12 -0.15
13 -0.15
14 0.57
15 -0.15
16 -0.15
17 0.16
18 -0.15
19 0.3
2 -0.87
22 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.37
31 0.15
32 0.15
33 0.15
4 -0.62
5 -0.14
6 0.1
7 0.2
8 0.51
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
6 4 11 15 16 17 18 rings
6 5 6 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
029AB0BC00000001

> <PUBCHEM_MMFF94_ENERGY>
53.2495

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17123965942081237793
10366900 7 17346322592131437936
10616163 171 18333736827269176090
107951 10 17676785174992542842
11370993 70 18340764862628253906
12346177 29 18343296002524602204
12500047 106 18411978061969749512
12553582 1 17545047459787875387
12592029 89 18336273332064688051
13004483 165 17765983279229147695
138480 1 17473825017888099746
13931106 250 18266724956336221535
14251757 5 18265914599556011100
15006816 218 18194402186633008194
15042514 8 18263369247460322035
15375358 24 18131348596784562592
16752209 62 18335974358985239107
167882 2 17976253543785663127
20028762 73 18200598128863017055
21665056 4 18409730694356767279
23184049 29 18050002491454707136
23402539 116 18412535505928572141
23559900 14 18343868810335621348
23598291 2 17603875558395803364
23728640 28 18408884074598120595
257057 1 17619624026717748083
3027735 51 18271517684815312711
3298306 158 18266457590237342615
465052 167 17606425352257888233
5265222 85 18337408088642637454
532947 4 18052537673047357583
5385378 56 18123758548006990841
559249 180 18042399145626970896
58051976 100 18113340816534762772
59755656 215 18410291368594466573
602551 16 18411695522131176440
7364860 26 17907011777704659273
81228 2 18052812843496932747
90525 40 18259985955064516625
9709674 26 18199464553226636688
9862522 239 18042390349286418613

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
8.42
3.73
1.08
7.16
5.18
-0.03
-4.05
-0.32
-2.84
0.7
0.71
0.05
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.312

> <PUBCHEM_SHAPE_VOLUME>
207.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$