51577
  -OEChem-04232406373D

 31 31  0     1  0  0  0  0  0999 V2000
   -1.4509   -0.3942    2.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    0.8414    0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    2.5265   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -3.0946   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.4394    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -0.0055    0.3012 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0171   -1.1821    0.2566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4467   -0.7586    0.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9636    0.4070   -0.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9762    1.5735   -0.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4374    1.1021   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.9403   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -0.3400    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    0.8253    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.8766    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -1.5942    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.0707   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.0831    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    0.8316   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.9902   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -2.2719   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -1.3467   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -0.6483   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -1.1928    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.1745    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    1.1110    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    1.1257    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    1.7042   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    2.0950   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -3.6504   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.1988   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51577

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
138
146
49
212
182
99
71
98
143
139
57
191
119
55
194
186
137
116
59
129
95
201
158
154
79
171
35
118
102
188
136
56
144
166
50
195
193
177
205
115
180
173
1
172
197
123
211
189
141
33
131
168
67
160
112
12
199
117
63
145
190
209
18
27
84
82
207
208
105
96
20
128
7
92
58
161
80
111
169
24
185
164
88
87
200
51
106
170
162
213
127
175
52
167
85
204
104
142
14
187
17
107
97
90
163
202
86
25
122
135
89
124
40
38
156
174
73
120
34
103
91
151
44
183
147
181
206
132
203
176
60
11
16
148
81
42
6
210
165
140
110
113
8
109
157
121
159
83
36
108
150
184
93
37
10
30
4
22
133
101
48
28
76
130
149
114
41
178
9
100
66
134
19
75
94
68
78
74
45
53
179
192
196
72
65
31
62
5
46
126
13
125
198
39
32
69
152
21
155
15
47
77
54
64
61
23
70
43
153
26
29
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.27
12 0.28
13 0.27
14 0.28
2 -0.68
25 0.4
26 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
4 -0.68
5 -0.68
6 -0.81
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000C97900000003

> <PUBCHEM_MMFF94_ENERGY>
29.034

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.912

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18126284147126248254
12119455 92 18411976927681580552
12423570 1 11866450303583701815
12932764 1 18339922718869081872
13024252 1 16805314522164329138
13214271 11 17968661639508177640
14648413 74 17474945429037345021
14817 1 13951241452109315299
14993402 34 18340196488015132463
15309172 13 18342747299135846888
15775835 57 18341611508030104290
16945 1 17895203177019174473
20511035 2 17970647391704512861
20645477 56 18342172293884705696
20871998 184 18409453617178375079
21296965 12 18335977571641745668
21524375 3 17972579018780707444
22112679 90 17693395729028509470
23211744 41 18043810870953666137
23388829 49 17258774244593463956
23402539 116 18261106392273910659
2748010 2 18192999218601918868
3250762 1 17762065337152313245
6333449 129 18341043103473530708
69090 78 18413099563640047022
81228 2 18053082206386618490

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.52
2.4
1.13
5.52
1
-0.29
-1.77
-0.8
-1.24
1.23
-0.55
0.18
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.122

> <PUBCHEM_SHAPE_VOLUME>
151.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$