54691642
  -OEChem-04242404373D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.7735    0.8476    1.8813 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    3.5271    0.7134 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -1.0960    2.3321 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -1.9754    2.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -3.1039   -1.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    2.8705   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.9827   -1.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.2386    0.9836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    2.4075   -2.9741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -0.0680   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -0.4336    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    1.2647   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    1.8818    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.7195    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -2.6096    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -2.2633   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.2610    1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    0.2302    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    2.4427    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -1.7539   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.9267    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    0.3951   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -1.9188    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -0.5970   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    1.8959   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   -2.8143   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -0.6962   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -3.6106    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    2.7961    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247    4.2301    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    1.0326    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    1.2599   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -2.8148    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.4575   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540   -2.6263   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -3.8057   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -2.8440   -2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -2.8901    2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 25  3  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691642

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.06
11 -0.01
12 0.02
13 0.1
14 0.12
15 -0.14
16 0.62
17 0.29
18 0.12
19 0.57
2 -0.29
20 -0.14
21 0.19
22 -0.15
23 -0.15
24 -0.15
25 0.54
26 0.14
27 0.37
28 0.15
3 -0.19
31 0.37
32 0.15
33 0.15
34 0.15
38 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.55
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 1 10 11 12 13 rings
6 18 20 21 22 23 24 rings
6 7 10 11 14 15 16 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>
0342873A00000003

> <PUBCHEM_MMFF94_ENERGY>
56.1985

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.742

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17541406551739287593
10928967 22 18272104789712539406
12363563 72 18130494246068900348
12553582 1 18409454656666027738
12633257 1 17416994809686302787
13965767 371 10231769863821629970
14114206 34 18041283175352323858
14251757 5 18123765149234288492
14659021 117 18126830609116763184
150020 26 14402699079427117133
15664445 248 17388816671919163877
17809404 112 18198879488544689098
20775530 9 18338239365833987022
21285901 2 17683771648511902973
21315764 21 15793674635320158010
23728640 28 17982741770127581520
238 59 17973155420534335024
58260988 647 18130210632831193935
70251023 43 18340487875808536755

> <PUBCHEM_SHAPE_MULTIPOLES>
502.94
8.29
4.46
2.37
9.06
1.06
-0.32
-8.34
-2.2
-2.16
-0.32
-1.31
-0.08
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1067.004

> <PUBCHEM_SHAPE_VOLUME>
283.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$