65246
  -OEChem-05052417093D

 29 28  0     1  0  0  0  0  0999 V2000
   -3.8863   -0.6819    0.0150 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043    0.1972    1.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    2.3041   -0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -0.5828   -1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    0.4288    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -1.4919    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    2.3326    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -1.9862    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -1.0711   -1.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -0.2468    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -0.0287    0.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9851    1.0736   -0.4938 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2086   -0.2433   -0.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4695    1.2673   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -1.3715    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    0.1008   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.9651    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    0.8763   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.6747   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -1.1686    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -2.3299    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.1286   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -0.7591    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -0.6565    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    2.4580    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -1.3921   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6344   -2.2177    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   -2.7822    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156   -1.6716   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  2  0  0  0  0
  8 28  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65246

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
233
191
124
3
143
213
19
12
210
163
92
77
63
68
221
114
207
240
134
184
7
193
133
84
108
45
224
212
30
203
202
6
23
79
26
94
13
122
96
9
64
38
218
99
177
61
71
135
130
228
198
40
27
147
88
97
209
175
91
18
154
194
80
211
208
90
153
47
229
57
158
56
49
53
182
157
148
180
176
10
62
67
5
172
189
214
98
188
132
179
33
156
105
4
231
222
34
69
44
89
236
223
112
237
234
152
25
41
15
120
186
59
11
192
126
161
142
187
139
2
196
75
110
93
199
190
151
217
127
65
72
166
170
140
146
150
201
55
66
95
164
16
131
48
8
137
28
87
85
37
215
24
43
225
197
238
35
136
141
159
76
39
227
32
178
241
73
160
58
104
171
52
145
74
36
220
206
46
165
54
181
230
14
81
100
103
70
82
155
119
83
102
17
111
129
106
51
116
78
123
22
20
113
185
31
226
125
86
239
149
21
117
60
42
115
138
118
235
168
29
101
128
195
174
144
162
173
216
167
169
121
204
205
107
50
200
109
183
219
232

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.34
13 0.28
14 0.45
15 0.28
16 0.34
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.68
5 -0.55
6 -0.68
7 -0.57
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000FEDE00000001

> <PUBCHEM_MMFF94_ENERGY>
-8.9955

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.037

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 17095794447672838819
11046707 91 18411697660323328186
11543360 7 15791739636710037559
11806522 49 18334013904505453900
12251169 10 15697993050474689772
12553582 1 18260537905701658171
12596602 18 14836112269651508854
12616999 72 14707202219037696009
12892183 10 14620798188733004782
12932764 1 17168412870477325193
13296908 3 18261955279548456171
14123255 352 9943517514332323746
14123260 362 7853569136554959503
14252887 29 18337668727899766032
17834072 8 18187919548534445301
18186145 218 17676479597096735545
18915474 69 18040439905784342190
200 152 17894631409819524434
20112054 13 12391506486454489960
20281475 54 18337672035456736557
20388580 30 18334298690448334388
20645477 56 8502359058078723780
20645477 70 18261668298413206975
20671657 53 18260832604692996309
20871998 22 18201445727082416572
20871999 31 17895188844734419972
21713013 43 17168422765982151171
221490 88 18042414701471093802
23402539 116 18261391088339034162
23402655 69 14779536847035181318
23500284 214 9007052500093236557
23557571 272 18199188391488597996
23559900 14 18335132120388834464
328317 168 8934995967123246539
351380 3 18409448068075834570
42 15 17632577154081980815
548570 60 8430314636415719174

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
9.69
1.93
1.08
2.49
0.68
0.15
-6.58
0.11
-0.28
-0.16
-0.11
-0.21
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.286

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$