57475900
  -OEChem-04232415263D

 35 35  0     0  0  0  0  0  0999 V2000
   -0.3960   -0.0385   -0.3393 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -1.9849    1.1676 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -0.0383    1.7757 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -2.0618   -0.9866 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -1.7376    0.8770 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -0.5532   -1.2484 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.5400   -1.6990 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    0.6140    1.1983 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.0550   -0.4261 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    1.7122    0.8470 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -0.2293    0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.3731   -0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -0.8792   -1.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218    0.9090    0.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -1.2193   -0.0744 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8458   -0.8075    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.1244   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    0.0022   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -0.1822    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    1.1098    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    2.2480    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    0.5637   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623   -0.7841   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -2.5905   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353    3.1038   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    2.1893    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    2.7071    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201    1.3351   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6835   -1.5032   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -2.7637   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.7751    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -3.2763    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    2.6280   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    4.0852   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575    3.2542   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  CHG  1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
57475900

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.38
10 -0.34
11 -0.28
12 -0.65
13 -0.65
14 -0.76
15 -0.76
16 0.79
17 0.68
18 0.68
19 0.9
2 -0.34
20 1.02
21 0.51
22 0.2
23 0.2
24 0.51
28 0.15
29 0.15
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 acceptor
1 13 acceptor
3 14 15 19 cation
5 14 15 19 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
036D033C00000001

> <PUBCHEM_MMFF94_ENERGY>
14.7385

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335415743144605125
10646746 165 18411421670083346485
11595378 159 17676483900638603153
11715629 250 18412823577499853677
12107183 9 17760643668591108803
12173636 292 18410007694415178319
12633257 1 18125724483133947361
12670546 56 18408601431674875437
128620 24 18187082879972247755
13224815 77 18334572434552327981
14081887 123 18411130312640524089
14251751 93 18272649039277191349
14289901 80 18408323297913734907
14866123 147 11030513353962576292
15239154 128 18409732833245121433
15961568 22 18262802998545490268
17349148 13 17386007312219423355
18186145 218 18130801031087146882
20645477 70 16845580781431270790
22393880 68 18341337695111578070
23402539 116 18334850671250174402
23557571 272 18201445756899527389
23559900 14 17914613856612307279
34797466 226 17988652951134233725
34934 24 18409163338104185687
4214541 1 18340770343122711065
474 4 17676777559941257789
5104073 3 18336831901304468107
5281201 14 18131076995583965012
7097593 13 17683231470185460675
9709674 26 18343026558221195375

> <PUBCHEM_SHAPE_MULTIPOLES>
425.3
9.49
2.57
1.17
2.45
0.71
0.03
1.63
0.48
1.52
0.09
-0.83
-0.08
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.433

> <PUBCHEM_SHAPE_VOLUME>
244.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$