51529129
  -OEChem-04252416523D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.8109    0.7694    1.9158 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -0.2451    0.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -0.8937   -0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    0.9321    0.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8167    0.5522    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911   -0.6620    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209   -1.8384    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -1.4539   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    1.6442   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.1706    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    2.0522   -1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -0.9466    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    0.1424   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.0786   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.7841    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -0.6858   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    0.7252    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741   -0.7449   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -0.0393    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    1.6780    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577    0.3141    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024    1.4022    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3474   -0.9453    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973   -0.4122   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -2.6852   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -2.1656    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683   -2.2991   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -1.2667   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    1.0091   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    2.5396   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    1.1909   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    2.6433   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    2.6744   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -1.3779   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -0.9236    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.9314   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.1372   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.0652   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    1.3815    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -1.2413   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    1.2741    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -1.3405   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888   -0.0854    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  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
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51529129

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.38
10 0.5
12 0.3
13 0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.66
3 -0.73
34 0.37
39 0.15
4 0.3
40 0.15
41 0.15
42 0.15
43 0.15
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 3 donor
6 14 15 16 17 18 19 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
031245A900000002

> <PUBCHEM_MMFF94_ENERGY>
46.5533

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17313107462278608144
10937287 8 17397253937467121053
11089746 13 17240485827819148892
11287383 113 17917713526114723946
12107183 9 16665403656500982072
12166972 35 18412831304658086096
12403259 415 18342171172550120744
12916748 109 18113620088419746610
13533116 47 18200597999834779722
1420 363 17632865234802925166
14251764 18 17240479205206210994
17349148 13 16877949338453354886
17834072 33 14418138447816944546
17844677 252 17917720105851679904
18927931 339 17894919537911846171
192875 21 17022907869106706381
19489759 90 18187082857964590034
200 152 16773798078243087192
20645477 56 18409730638564124135
20645477 70 17703799081224608598
21033648 29 18201142300586261760
21033650 10 17678758738735622092
23402539 116 17530963596731232231
23557571 272 18410018706257664189
23559900 14 17846498145510155914
26918003 58 17775569740659296474
3268164 11 18186794781834090325
351380 180 17967813859887061356
3545911 37 18060422426239668494
4214541 1 18343022194064495267
4325135 7 17846214500989300951
5104073 3 18262803939195244307
5283173 99 18131072588863435480
542803 24 17167584886476306518
59755656 215 18271534121813299574

> <PUBCHEM_SHAPE_MULTIPOLES>
384.9
14.62
1.6
1.33
11.91
0.09
0.07
-1.46
-0.19
-1.82
-0.4
-0.03
0.59
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.241

> <PUBCHEM_SHAPE_VOLUME>
227.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$