54691665
  -OEChem-04232407073D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.7167    0.8198    1.9350 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    3.4641    1.0106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -1.9293    2.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646   -2.5665   -2.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    2.5782   -0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -0.6023   -1.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.8129    1.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    2.7572   -2.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    0.1729   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -0.2994    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    1.4551   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -0.2355    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.9271    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -1.4814    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -1.5593    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -1.0309   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -0.0102   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    2.9375    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -2.5020    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840   -2.3146    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734   -2.2769   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840   -1.8480   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    2.0990    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -1.7512    2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -0.7907   -2.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    2.1743   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010   -0.2388   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    0.9259   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.5874    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    3.8240    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    2.4131    2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -3.4789    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -3.2883    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862   -3.0819   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -1.0766    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -1.6305    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -2.7746    2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.7371   -3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954    0.1468   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -1.5897   -3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -2.8090    2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 41  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8 26  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691665

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.01
11 0.02
12 0.12
13 0.1
14 -0.14
15 0.12
16 -0.14
17 -0.15
18 0.29
19 -0.15
2 -0.29
20 -0.14
21 -0.15
22 0.62
23 0.57
24 0.14
25 0.14
26 0.54
27 0.37
28 0.15
29 0.37
3 -0.53
32 0.15
33 0.15
34 0.15
4 -0.57
41 0.45
5 -0.57
6 -0.49
7 -0.55
8 -0.56
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 1 9 10 11 13 rings
6 12 14 16 17 19 21 rings
6 6 9 10 15 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0342875100000004

> <PUBCHEM_MMFF94_ENERGY>
60.5485

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.742

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18201168680196844198
12363563 72 18200859691627011986
12539773 59 17901136068785315124
12553582 1 18412834568215870970
12596599 1 17775571943925284963
12633257 1 17059241209614320339
12714826 92 18262523593488989633
12788726 201 18266745675438059073
13383661 66 16256744287144958958
13947920 24 16664055964704298934
14114206 34 18260836959868676174
14114207 22 15730617454646853459
150020 26 13900261852278934629
15664445 248 17678454392815798309
17809404 112 18056450921198982946
20775530 9 18412266163616936759
21285901 2 17828447548852792821
21315764 21 16445013224828878995
21591331 117 18053418532285093418
22907989 373 17676774188703335839
238 59 18119519096935525770
2818148 4 17630909242197964812
35225 105 18124329206988396989
70251023 43 18341610451421235251

> <PUBCHEM_SHAPE_MULTIPOLES>
510.22
8.02
4.1
2.72
4.56
1.83
-0.7
-7.44
-2.94
-1.77
0.17
-0.01
-0.23
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.416

> <PUBCHEM_SHAPE_VOLUME>
286.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$