440551
  -OEChem-09042102043D

 31 30  0     1  0  0  0  0  0999 V2000
    2.9401   -1.2095   -0.1156 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -0.3263    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -1.7895    0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -1.5989    1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -1.8815   -0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -1.8545   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -0.6362   -1.8453 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    1.0409    0.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.4298   -0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993    2.6567    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.7262   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    1.5443    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    0.1626   -0.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0444    2.1241    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -0.7681    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    1.3800    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -0.0994   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.3611   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571    2.3646    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    0.9148    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171    0.9857   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    2.7818   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    2.7225    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.0622   -2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -0.9268   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    0.8047   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -0.9239    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    2.8184   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    3.4783    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253   -2.5314    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -2.8586   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440551

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
90
136
28
89
140
68
129
34
177
65
181
12
175
122
187
142
197
157
195
95
115
139
160
20
10
202
184
125
216
31
66
172
111
87
137
61
211
201
164
173
69
162
134
63
39
191
131
45
132
21
56
189
32
199
116
156
99
193
200
100
52
18
98
153
42
138
126
70
113
54
208
143
15
180
209
186
103
76
155
206
167
145
71
25
207
133
119
19
92
109
30
7
185
213
169
6
170
47
60
151
183
146
171
124
51
198
123
158
135
168
46
214
196
205
35
203
141
128
43
105
24
44
38
88
5
48
84
110
106
14
94
62
150
104
8
40
29
3
33
86
59
82
55
194
74
108
107
17
174
112
102
152
49
80
159
13
77
163
154
182
120
81
179
144
190
91
215
176
114
57
166
101
50
58
147
148
130
36
118
4
188
210
37
117
85
73
16
149
75
212
78
161
204
83
127
23
2
26
9
11
22
64
41
165
93
67
72
53
97
192
79
178
96
121
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.52
10 -0.85
13 0.33
14 0.25
15 0.66
16 0.55
2 -0.65
24 0.36
25 0.36
26 0.4
27 0.5
28 0.4
29 0.4
3 -0.57
30 0.5
31 0.5
4 -0.77
5 -0.77
6 -0.7
7 -0.99
8 -0.7
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 9 donor
3 2 3 15 anion
4 1 4 5 6 anion
4 8 9 10 16 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>
5

> <PUBCHEM_CONFORMER_ID>
0006B8E700000001

> <PUBCHEM_MMFF94_ENERGY>
-14.1773

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.056

> <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 18408878543139016709
12553582 1 18343023285023189836
13533116 47 18199187459670423715
14251705 54 18412266120804309774
14251710 61 18336271166926494698
15375462 189 17988647457781566609
15635459 17 18408889554971206163
17834074 16 18260547839960935513
18186145 218 17603862295552734033
19433438 48 17632569435989106463
19766037 51 18336557044308039335
20281475 54 18341333391818338049
20291156 8 18411700946073614400
20442098 301 18059857233638046541
20645477 70 18339066177235055213
212916 134 15769510737849842115
221490 88 18407764742007288720
23557571 272 17095515236407605269
4921388 177 16515695428952301409
58051976 378 18188483696135233300
9709674 26 18408878551275368029

> <PUBCHEM_SHAPE_MULTIPOLES>
283.85
8.36
2.55
1.17
1.4
0.57
0.12
-4.12
-0.17
-2.28
-0.19
1.07
-0.47
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.439

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$