56671035
  -OEChem-05032416263D

 57 60  0     1  0  0  0  0  0999 V2000
   -0.1910   -1.1182   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -0.6308    1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -3.8651    0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.2672    1.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -1.5633    0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -0.0936   -0.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923   -2.2885   -0.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.8813    0.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8102    2.2964    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.1899    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    3.3182    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -0.6872    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -0.5515    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -0.0262    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -0.9443   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -2.9085    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186   -3.2084   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    3.5681    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    4.0127   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232    0.8170    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460    0.0308   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    1.7784   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -0.8271   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    4.5126    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    4.9574   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    1.3859   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -4.6549   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    5.2073   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632   -0.7790   -1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940   -1.5984    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -1.5024   -1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804   -2.3218    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2083   -2.2739   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.9093   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    2.3077    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    2.6184    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.4621    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -2.0653    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    0.4893    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    3.0349    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    3.8249   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    1.1772    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.4532   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -0.2655   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    2.8337   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    4.7076    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    5.4977   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    2.1319   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -4.7449   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -5.1222   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -5.1718    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    5.9425   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171   -0.1819   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -1.6833    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -1.4651   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -2.9223    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322   -2.8370   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 39  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 43  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 45  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 28  2  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56671035

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.57
10 0.36
11 -0.14
12 0.57
13 0.12
14 0.57
15 0.18
16 0.63
17 0.39
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.12
24 -0.15
25 -0.15
26 -0.15
27 0.06
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
39 0.37
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.48
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.55
7 -0.63
8 0.36
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
1 7 acceptor
6 11 18 19 24 25 28 rings
6 13 15 20 21 22 26 rings
6 23 29 30 31 32 33 rings
6 5 7 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0360BB3B00000001

> <PUBCHEM_MMFF94_ENERGY>
98.4295

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.777

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18265326210575222381
10815517 723 18270971120188440945
11513181 2 17978504570621247767
12633046 712 18262516025704107831
12788726 201 18116711816422463400
13761468 95 17752482053791885093
13782708 43 17632579310757495966
14068700 675 18334012775155636012
14117953 113 18339912720344102725
14251757 5 18335140839024537792
15183329 4 18334858281974940670
15276724 80 18339928117696259572
15328829 1 17314785201601550208
15392192 29 18271819998983275485
15876981 60 18334024882046094620
16628084 112 17974851670602878659
17492 89 18196367254894476543
19311894 1 18410292510686580211
19958102 18 18050853213302618086
20775438 99 17549787395124244999
21133410 32 16083084998587329354
23559900 14 18269544113230390859
24893992 56 18408881808063689501
249057 3 18413103957971924199
255183 313 17981910552285448688
255183 451 18269839885615380575
3103668 31 18262794043686202189
4046055 25 18408044009618781684
4280585 95 18410570669811621920
437815 12 18131067113286092968
44062 13 18341330071693060943
49967989 163 18266481857546890230
6608658 132 18262234400408432601
6695519 79 8357708485297343935
6700243 42 17842032994276915990
70251023 43 18049446138872012771

> <PUBCHEM_SHAPE_MULTIPOLES>
641.59
14.95
7.05
1.37
20.8
6.96
-0.07
-17.55
-6.44
-5.65
-0.97
0.97
0.04
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1388.435

> <PUBCHEM_SHAPE_VOLUME>
347.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$