101922116
  -OEChem-10012102093D

 62 65  0     1  0  0  0  0  0999 V2000
    1.7960   -1.7129   -0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.7577   -0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -4.6205    1.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -5.1890    1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -2.6967    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -1.1335   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    2.6113    0.3438 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.4810   -1.8424   -1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.7868   -0.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126   -1.1029   -2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    6.6503    1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485   -0.2296    2.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3545   -1.3288    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -3.8966    0.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6458   -3.8684    1.1325 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6416   -2.4766    0.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2065   -2.9036    0.3078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4822   -1.5479    0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0404   -2.4746   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    0.5838   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    1.3636   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    1.2473   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    2.6545   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056    0.6548   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -0.9541   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    3.2914    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    3.3687   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    4.6326    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    0.1014   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    0.5414    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    0.5067   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    4.7108    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    5.3417    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -0.5652   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -0.1252    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560   -0.6785   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117   -0.9422   -3.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -4.4273   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -3.6134    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -1.9705    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -3.3345   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.0606    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -2.9227   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -3.0363    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -4.1501    2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -5.4380    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -2.3025    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.7589   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    5.1184    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    0.2304   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322    0.9732    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    0.9930   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    0.6303   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094    0.9642    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    5.2675    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    3.4404   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168    6.9840    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    0.2110    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5401   -1.6436   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -1.4479   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    0.1127   -3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -1.4324   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 45  1  0  0  0  0
  4 15  1  0  0  0  0
  4 46  1  0  0  0  0
  5 17  1  0  0  0  0
  5 47  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 21  2  0  0  0  0
  7 26  1  0  0  0  0
  8 25  2  0  0  0  0
  9 27  1  0  0  0  0
  9 56  1  0  0  0  0
 10 34  1  0  0  0  0
 10 37  1  0  0  0  0
 11 33  1  0  0  0  0
 11 57  1  0  0  0  0
 12 35  1  0  0  0  0
 12 58  1  0  0  0  0
 13 36  1  0  0  0  0
 13 59  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 49  1  0  0  0  0
 29 34  2  0  0  0  0
 29 50  1  0  0  0  0
 30 35  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  2  0  0  0  0
 32 55  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
101922116

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.56
10 -0.36
11 -0.53
12 -0.53
13 -0.53
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.36
20 0.09
21 0.85
22 -0.18
23 0.03
24 0.09
25 0.66
26 0.92
27 0.08
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.06
32 -0.15
33 0.08
34 0.08
35 0.08
36 0.08
37 0.28
4 -0.68
45 0.4
46 0.4
47 0.4
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.15
55 0.15
56 0.45
57 0.45
58 0.45
59 0.45
6 -0.43
7 -0.87
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 donor
6 1 14 15 16 17 18 rings
6 23 26 27 28 32 33 rings
6 24 29 30 34 35 36 rings
6 7 20 21 22 23 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
198

> <PUBCHEM_CONFORMER_ID>
0613354400000002

> <PUBCHEM_MMFF94_ENERGY>
118.2915

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.445

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17328006682105773825
10290309 65 17187567685815435048
10721379 63 17259839465091339919
1100329 8 18337680822780813850
11513181 2 17910678666359042646
12788726 201 17328277175473262273
13140716 1 18265345086338744858
1361 2 18410013277603735512
13911987 19 18260550000382681662
14394314 77 18339934701274541001
15420108 30 17556045514040057609
15439362 3 18195805395678476333
15927050 60 17980204406934027382
21796203 349 18049480064749846043
24771293 8 18130495432033762208
283562 15 18192718852059073188
3383291 50 18408045113599878530
392239 28 18192441770681224834
463206 1 18339087089668020748
469060 322 18195256524922517336
5171179 24 18049736409889264034
5309563 4 18411421670141401344
6669772 16 18194962078881029420
9896288 288 17908710532118067450

> <PUBCHEM_SHAPE_MULTIPOLES>
685.14
11.35
8.14
1.67
1.01
7.92
1.07
-6.97
3.75
-8.68
-4.26
2.66
-0.94
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1487.428

> <PUBCHEM_SHAPE_VOLUME>
370.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$