30800
  -OEChem-04182409363D

 36 35  0     1  0  0  0  0  0999 V2000
   -0.8901   -1.3134    0.7011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -0.9197   -0.4132 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0064    0.6556   -0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -1.4040   -1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    0.0229   -0.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.6719    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    1.4553   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -0.1997    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382   -0.4605   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    2.1830   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -1.6824    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   -1.7341    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098    1.3084    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    2.7606    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -1.7524    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -0.3268    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.9153    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253    1.6475   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    0.2511    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    0.2377   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    0.5818   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -0.8285   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    2.3049   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    1.6750   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666    3.1927   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -2.1838    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -2.1988   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -1.8130    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439   -1.4627   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -2.8198    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791   -1.4639    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    1.2429    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    0.8311    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531    2.8416    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    3.2542    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    3.2960    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30800

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
202
140
56
87
195
223
184
83
216
142
189
69
115
141
128
124
35
75
95
34
246
38
103
60
219
150
176
148
208
55
120
134
96
180
98
204
94
197
225
22
20
251
229
145
65
78
39
41
50
117
13
36
97
149
186
53
160
70
161
241
153
130
114
24
104
138
207
131
63
185
126
163
238
168
127
136
12
107
213
64
210
44
86
30
258
147
234
215
9
16
17
116
62
105
122
77
15
27
240
183
5
40
158
90
59
146
220
68
109
209
51
100
193
89
253
192
188
123
175
228
233
250
61
239
227
99
232
152
92
259
235
84
151
110
230
32
144
164
187
169
25
159
170
154
247
113
254
165
102
43
79
91
72
14
162
155
248
3
249
167
93
7
226
178
190
214
2
47
156
8
137
46
261
76
81
73
11
111
18
245
171
222
21
211
52
6
205
243
66
42
74
10
88
106
203
177
132
256
4
212
252
244
85
82
194
80
257
199
71
143
101
49
242
260
108
58
112
135
206
173
182
29
157
179
172
129
67
54
200
139
33
181
224
45
231
133
48
255
174
37
198
201
121
26
118
57
218
237
31
236
125
119
19
221
196
191
166
28
217
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.48
13 0.28
2 1.22
3 -0.55
4 -0.7
5 -0.81
6 0.27
7 0.27
8 0.27
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000785000000001

> <PUBCHEM_MMFF94_ENERGY>
8.4311

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342449322736834730
12162725 195 18409729586065086410
12670545 47 14562530729702136599
12916754 54 18113897186640497555
12932764 1 17916587677446834530
14004511 7 18410853218303166914
14123260 362 18189350106760113620
15442244 35 18335701624625574392
1741750 31 17916309342576397241
17834072 32 18194967340443060457
18186145 218 17676199182803003714
19422 9 18408604777106297750
19433438 15 18272087201530402030
20279233 1 16128653041896772118
20645477 56 17704353260374451371
20645477 70 18260547861990153706
22959321 54 18262801907401347481
23532345 12 18412539899526660650
23557571 272 17632577162724630650
23598288 3 18344145908429128983
23598291 2 18411410743982061926
312423 11 18334301988919719110

> <PUBCHEM_SHAPE_MULTIPOLES>
279.09
9.79
2.64
1.1
3.16
1.61
-0.32
0.82
0.75
-1.17
0.13
-0.45
-0.08
-1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.835

> <PUBCHEM_SHAPE_VOLUME>
189

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$