57390428
  -OEChem-04262416493D

 57 61  0     0  0  0  0  0  0999 V2000
    4.0303   -1.0028   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    1.0553    0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -0.8981    0.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -2.1310   -1.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    2.0951   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    2.7985   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    3.0850    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    3.6778   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    3.9625    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    4.6675    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -0.1823   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -0.9598   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -2.0790   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558   -0.5762    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.6151   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -2.9935   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -1.4399    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -2.6910    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.9819   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    0.0876   -2.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413   -1.1951    2.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.6462   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    0.4236   -3.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    0.0565   -2.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -0.7957    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    0.4103    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911   -1.7922    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    0.6196    2.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   -1.5828    2.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -0.3769    3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.6856   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495    2.0737   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    3.4312   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    3.7351    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    2.5496    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    4.2250   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    3.0482   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    3.3603    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    4.7111    2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    5.3929   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    5.2344    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    1.3768    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    0.3686    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -3.9262   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -3.3848    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -1.5502   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.3775   -3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056   -1.9762    2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769   -1.1886    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595   -0.2320    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    0.9705   -4.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    0.3215   -3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    1.2117    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -2.7333    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    1.5601    2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341   -2.3586    3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.2136    4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 42  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57390428

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.17
11 -0.07
12 0.17
13 0.14
14 -0.18
15 0.05
16 -0.11
17 -0.14
18 -0.15
19 -0.15
2 -0.85
20 -0.15
21 0.14
22 0.08
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 0.33
30 -0.15
4 -0.57
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 2 donor
3 3 4 13 cation
5 3 4 11 12 13 rings
6 15 19 20 22 23 24 rings
6 25 26 27 28 29 30 rings
6 3 13 14 16 17 18 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
036BB55C00000002

> <PUBCHEM_MMFF94_ENERGY>
83.7042

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.788

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18263639563922126329
11285246 1 13262943058447839802
11377469 6 17822019704855618494
11387372 6 17329969324038287258
11421498 54 18116174301397328430
11582403 64 17195982870845768380
11595378 159 18409171004330814546
12128747 34 17768240220662089750
12422481 6 17846498157788273081
12633257 1 17917139593967103618
12788726 201 18190203267706232631
13009979 54 17968380057136419526
133893 2 17695057095909875095
13583140 156 17773301358568225510
13692114 37 18195811752899994193
14415361 192 18116149059865182500
14468879 13 17344035530499069680
15420108 30 17271167849288295533
15475509 35 17462581820679726147
15513586 35 16836516605746848410
15775530 1 17556595248178188079
161222 619 17489017180492130752
1813 80 18339080513978223043
18681886 176 17697350603597389750
19309040 13 13253383020151758568
19315092 285 17532629395750004056
20600515 1 18130510850491750235
20775438 99 14708621830341092258
21304303 282 17830428623998554541
23366157 5 17761502791326666631
23559900 14 17201390522507847191
244849 19 17272017458591769526
3187 122 18271516563517150656
345986 75 18113904883179505759
376196 1 16981495644526775432
3886686 26 17542217965461871995
4742675 86 16773497881261529016
57527293 21 17988916816813764694
6086070 43 18337390573972128599
6438754 60 16226039015820073747
9841814 1 18123765393852128567
9981440 41 17555982850513934222

> <PUBCHEM_SHAPE_MULTIPOLES>
596.57
10.21
4.49
3.13
0.73
6.34
-0.68
-9.19
8.56
-5.73
1.22
3.83
-0.28
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1311.719

> <PUBCHEM_SHAPE_VOLUME>
321.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$