111122
  -OEChem-10101915223D

 50 51  0     1  0  0  0  0  0999 V2000
    2.9172   -1.7683   -1.7426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -2.8662    0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    3.1556   -0.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    2.1920    0.2536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4343    2.1699   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    1.1971    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.8314    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449    1.1068   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    0.1555   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    4.4460   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    3.2970    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    0.3043    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    0.0941   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.0950   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.9462    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -1.6459    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -1.2141   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7096    0.4882    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -2.1505   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316   -0.4482    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746   -1.7675    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -2.6467   -2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -2.8894    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    2.5458    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    3.1479   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    1.9050   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    1.5068    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.1914    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    0.8580   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    2.0935   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    0.5784   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    4.4383   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    5.2150   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    4.7933    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    2.3819    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    3.6000    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    4.0574    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.8390    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.3697    2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -1.5225   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    1.5128    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508   -3.1780   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -0.1503    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2923   -2.4967    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -2.0901   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -3.1087   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -3.4364   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -2.4575    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -2.3450    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -3.9312    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 38  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111122

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
104
44
139
101
40
124
12
147
151
56
73
119
108
52
130
136
64
68
28
159
50
148
98
107
143
89
10
85
24
74
127
66
118
58
140
80
105
153
91
25
23
7
9
109
138
22
67
157
129
110
65
131
29
33
53
86
155
2
100
150
156
60
146
62
17
8
99
71
120
63
70
144
57
92
75
41
154
94
48
46
132
11
142
55
103
32
117
96
72
102
39
47
106
152
31
82
121
59
93
26
133
141
158
51
42
18
34
149
61
95
5
21
114
20
79
84
16
97
54
77
111
19
126
135
45
30
76
4
6
122
83
13
38
78
113
87
37
134
14
3
35
27
123
88
145
115
112
15
81
49
125
116
137
128
43
36
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.27
11 0.27
12 -0.15
13 -0.14
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.28
23 0.28
3 -0.81
31 0.15
38 0.15
39 0.15
4 0.41
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
7 -0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
6 13 17 18 19 20 21 rings
6 7 9 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001B21200000001

> <PUBCHEM_MMFF94_ENERGY>
86.1399

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 17967534558712864739
11488393 25 18267888214390792078
12107183 9 18268156358127081537
12293681 25 17749967655366924624
12363563 72 18263078834012895131
12553582 1 18340486664685242767
12596599 1 18342183228676139483
12633257 1 18343864407672513319
12990986 174 18192427463775681910
13257819 37 17681572646805800588
13533116 47 18270398438545508067
13955234 65 18267306615241537801
14251757 5 17755853122072838821
14347424 109 18412270549875798841
14863182 85 18117279374623358388
17492 89 18336543911004943019
17818456 19 18058745611120939881
17974551 9 15479022896132037635
1813 80 18268721523323154217
20567600 347 18119251911468528700
20645477 70 18337941403079162053
21421861 104 18341623637234487393
23466295 7 16691357568065842766
23557571 272 17622711026367874040
23559900 14 18336816551070668033
239999 70 18263085573006674849
314173 41 18411426068356529191
3421961 26 18409164419993177001
5104073 3 18341623642072260969
54040823 5 18409172099864018514
5486654 36 18263648372958111537
57091435 65 18339356482479780132
57359948 33 16951390161833778319
6328613 192 10879984783967078146
6669772 16 18193841681434194812
7970288 3 18263360300622100939
9709674 26 18260828263118928433
9841814 1 18335137587602257259

> <PUBCHEM_SHAPE_MULTIPOLES>
456.61
10.77
4.62
1.53
16.57
3.18
0.29
-8.3
-2.66
-5.86
0.8
-1.1
-1.07
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.042

> <PUBCHEM_SHAPE_VOLUME>
263.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$