69312802
  -OEChem-04252421133D

 38 39  0     1  0  0  0  0  0999 V2000
    5.0193   -2.5906    1.0161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -2.2767   -1.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    1.2429    1.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    4.0941   -0.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.1849   -1.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035   -1.3812    0.7734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -3.3705   -0.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    2.5180   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    2.8916    0.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2255    1.3160    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436    0.9682    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    1.7678    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -0.2010    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.2554    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    0.2387   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.5986    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -0.6778   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -1.5043    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -1.5449   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -2.3319   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    3.3785   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    2.2913   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    3.1498    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.5446    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    0.4515    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    0.7218   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987    1.8380    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -0.4178    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    0.0402    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    1.5284    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    4.4223   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    4.8459   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -0.5554    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -1.5303    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.7171   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396   -2.2551   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -3.3977    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -4.1390   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69312802

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
12 0.01
13 0.3
14 -0.15
15 0.23
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.57
20 0.69
3 0.03
30 0.27
31 0.36
32 0.36
33 0.15
34 0.37
35 0.15
36 0.15
37 0.37
38 0.37
4 -0.99
5 -0.57
6 -0.73
7 -0.8
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 6 donor
1 7 donor
3 3 5 12 cation
5 3 5 12 14 15 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0421A12200000001

> <PUBCHEM_MMFF94_ENERGY>
18.223

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 11318756022675141612
11056379 131 18051422773221614692
12363563 72 18410578392078053701
12523318 42 18049990113817734232
12553582 1 18337965553342572415
12596599 1 18130522876352453243
12596602 18 13685714101185094421
12633257 1 18129678438769332835
12990986 174 18410292488774172914
14844126 61 18191584138304547833
14863182 85 17254846785138809181
15537594 2 18189919606807491835
19026451 147 17552052410115242511
20291156 8 18408891754184047497
20403669 9 18341897381248803615
20621476 51 18342449366098458119
20621476 91 18340187640873295418
20775530 9 18127700528972952475
21452121 199 18409167744377232028
21634736 98 18187662305082840260
21864079 5 9078851670702795643
23559900 14 18264201410248631584
238918 7 17844526608876018422
463206 1 18261114062817113291
602551 16 18196938773280721018
88748 71 18262242239399383883
9795274 37 17975419332314602659

> <PUBCHEM_SHAPE_MULTIPOLES>
382.69
9.53
4.19
1.23
0.31
0.74
-0.17
-9.71
1.41
-3.28
-0.47
0.84
-0.28
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.224

> <PUBCHEM_SHAPE_VOLUME>
221.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$