11234
  -OEChem-10181906383D

 36 35  0     1  0  0  0  0  0999 V2000
    0.5530    2.4007   -0.0393 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6772    1.6035    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.1328   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.5968   -1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    3.1186   -1.2643 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3123    3.1635    1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -2.7547    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -1.0850    0.0579 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4666    0.0101    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.4883   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -1.7059    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -2.1560   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    0.6044   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.8100   -0.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    0.2942    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344   -1.7309    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.7679    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -0.4300    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    0.3868   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -0.2258   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -1.2478   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -0.9207    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -2.4868    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -2.1335    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -2.4330    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -3.0255   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -1.7971   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.0939   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.1430   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -0.3903   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -0.1367    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.8970    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -1.1906    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -2.2249    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.9958   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -2.3235   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
11234

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
126
175
44
183
63
178
77
155
35
45
119
13
156
25
140
79
139
36
171
21
182
181
32
134
177
153
103
20
71
48
31
58
154
51
30
132
22
142
184
167
110
56
19
91
173
15
146
34
100
65
97
101
138
49
18
169
133
124
176
114
158
125
50
12
165
136
5
27
148
9
53
166
95
81
107
112
141
75
160
145
67
40
164
106
157
52
162
61
10
17
69
143
66
96
180
113
8
174
152
163
72
117
42
94
109
151
89
7
99
150
104
11
122
86
3
170
179
131
93
87
128
130
82
168
83
92
84
26
144
172
129
147
121
64
37
159
4
123
23
55
161
105
74
135
57
2
33
70
127
137
14
78
41
46
39
85
120
80
28
24
47
62
6
54
73
149
108
76
90
102
29
16
43
60
59
115
38
98
111
88
118
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.44
10 0.5
11 0.5
12 0.5
13 0.28
14 0.28
15 0.28
16 0.28
2 -0.55
3 -0.55
35 0.4
36 0.4
4 -0.68
5 -0.95
6 -0.95
7 -0.68
8 -1.01
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00002BE200000001

> <PUBCHEM_MMFF94_ENERGY>
35.2467

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18116985784023407805
12363563 72 18409172077851378306
12553582 1 18341624697700863294
13533116 47 18194692677674722395
14251705 54 18411140263710230394
14251731 5 18409452453427159562
17834072 14 18339346505217906144
20291156 8 18409733941225462106
20645477 70 18193826262173995639
20671657 53 18408606967713653099
20724930 33 18266743485088808976
20871998 22 18409728478016544608
2255824 54 18048889789856089469
23419403 2 17557668487491033497
23526113 38 17677060155962494257
23530152 11 17328029174897137396
23532345 88 18192988446950567159
257057 1 18410008806363451216
3060560 45 17539135364359488581
58554843 112 18196371648292183248
7364860 26 18198626733650491408
81228 2 18051422772577854312

> <PUBCHEM_SHAPE_MULTIPOLES>
292.93
7.41
3.65
1.08
2.17
1.85
0.08
-7.5
-0.55
-2.81
0.06
0.4
0.17
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.506

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$