78103467
  -OEChem-08092309093D

 55 56  0     1  0  0  0  0  0999 V2000
   -7.4051    0.3009    0.5799 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.9612    1.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    5.2813    0.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -0.6275   -1.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5009   -1.6149   -0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    4.3810    0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    1.2041   -0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -1.9523    0.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    3.4985   -0.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9854    3.5138   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -0.1717    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8415   -0.8161   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.0780    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    3.8331   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    2.1573    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -0.6840   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    4.6104    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303    0.0348    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -0.9181   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552   -0.5643   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -2.8590    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -3.8468    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -2.7650   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6972   -0.6554   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -4.7405    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -3.6586   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468   -4.6463   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0715   -0.1780    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    3.8643   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    4.3292   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.5915   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.1992    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -1.8640    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -0.8286   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    0.9736   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.0870    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    4.4295   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    2.9210   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    4.7675    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428    1.4690   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -1.7407    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -0.6563   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    1.0920    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866    0.0028    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -0.5254   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -1.6163    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -2.0897    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996   -3.9311    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -2.0263   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -5.5095    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -3.5858   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -5.3419   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2119   -0.2377    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8187   -0.8178   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2244    0.8480   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78103467

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
81
109
125
66
18
4
168
210
45
113
219
61
117
43
189
133
172
141
238
46
255
135
157
192
121
52
170
130
95
85
108
22
173
29
49
230
188
47
186
253
7
209
19
154
175
48
146
270
187
246
163
265
247
13
89
196
127
93
129
34
211
72
69
244
153
62
232
36
42
202
257
20
71
92
176
88
16
249
262
243
254
159
74
204
140
112
123
226
234
38
179
59
212
55
240
5
237
199
167
180
152
41
24
166
248
120
198
261
63
268
191
220
206
33
171
114
178
207
132
3
134
58
101
138
256
8
124
96
174
17
181
78
126
260
137
139
83
102
233
44
259
15
80
218
87
148
223
103
185
150
250
225
99
208
100
241
214
217
65
28
84
86
116
142
251
68
193
64
229
57
269
266
156
75
165
25
107
111
145
242
182
197
21
177
97
77
105
201
158
9
115
147
160
222
39
79
245
119
224
162
56
67
228
216
51
200
144
91
53
183
82
136
70
143
227
30
235
236
271
151
2
221
50
35
54
203
40
94
12
161
23
11
205
26
106
128
184
190
27
169
14
264
194
60
258
155
104
37
10
267
164
149
31
6
118
110
239
213
215
131
90
231
98
263
252
195
122
76
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.37
11 0.36
14 0.06
15 0.57
17 0.57
19 0.57
2 -0.57
20 0.23
21 0.12
22 -0.15
23 -0.15
24 0.65
25 -0.15
26 -0.15
27 -0.15
28 0.06
3 -0.57
39 0.37
4 -0.57
40 0.37
47 0.37
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
6 -0.73
7 -0.73
8 -0.55
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
1 8 donor
3 1 18 20 hydrophobe
3 12 13 16 hydrophobe
5 6 9 10 14 17 rings
6 21 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
18

> <PUBCHEM_CONFORMER_ID>
04A7C3AB00000001

> <PUBCHEM_MMFF94_ENERGY>
59.0665

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18411136901695511929
10411042 1 18266459789624997490
10721379 63 18341622541759130092
11115154 58 18117567227826197009
11297750 10 18115300073494327789
12166972 35 18343019944182231603
12788726 201 17540535717298079834
13248334 5 18410575123729514144
13540713 5 18059030401669991457
13673619 4 18041282050603857151
13692115 27 18126850399956869267
13955234 65 18337678614850891992
14068700 675 18128537076985668859
14150023 79 18337109093787424612
15439362 3 18338516455575254841
15927050 60 18124880315638635167
16993427 108 17898277317042104978
20505436 4 17843964982014597773
20771845 65 18270962345289991672
21049683 271 18261682493301154868
21120745 212 17977964384448091044
21130935 74 18336271237065432275
21344244 78 18339632344377353290
23523766 6 18264211322674201454
23559900 14 18409728465685615331
249057 25 17918002651256098177
249999 5 18338799021573684201
255183 451 18341054008253317599
4073 2 18191869140499382523
4516262 110 18266453399088519709
5219985 9 18265057929184118146
5385378 56 18338515360654389649
6086070 43 18190735333451979897
6700243 42 17411362931378616302
77188 2 18266458716025228024
9962374 69 18341606024069822943

> <PUBCHEM_SHAPE_MULTIPOLES>
541.66
20.93
8.15
1.12
79.95
6.89
0.07
-18.33
0.93
-24.11
-0.84
-1.03
0.08
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1091.889

> <PUBCHEM_SHAPE_VOLUME>
316.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
