54691670
  -OEChem-05032419153D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.5770    0.5798    2.0259 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    3.4062    1.1991 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -2.3428    2.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -2.8169   -1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    2.9824   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -0.7734   -1.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    1.1263    0.8870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    2.8240   -2.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -0.0001   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -0.5534    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884   -1.0238    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    0.2249    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    1.3563   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -1.8972   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    1.8011    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -1.8962    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    0.5998   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    3.0557    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -1.5224   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630   -1.4306    1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -2.6501    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -2.0971   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    2.3941    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -0.2739   -2.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -3.2396    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.1670   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.3496   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752    0.7986    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    1.5436   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    4.0004    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    2.4538    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -2.1903   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.7220    2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -1.4492    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -2.4182    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -3.6848    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.0166   -3.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9193   -3.1417    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -3.8501    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -3.7954   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -3.2731    2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  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 28  1  0  0  0  0
  8 26  3  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 16 21  2  0  0  0  0
 17 24  1  0  0  0  0
 17 29  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 24  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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>
54691670

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.01
11 -0.14
12 0.12
13 0.02
14 -0.14
15 0.1
16 0.12
17 -0.15
18 0.29
19 -0.15
2 -0.29
20 0.14
21 -0.14
22 0.62
23 0.57
24 -0.15
25 0.14
26 0.54
27 0.37
28 0.37
29 0.15
3 -0.53
32 0.15
36 0.15
37 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 13 15 rings
6 11 12 14 17 19 24 rings
6 6 9 10 16 21 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>
0342875600000003

> <PUBCHEM_MMFF94_ENERGY>
63.5133

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.742

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18272103698695861638
12156800 1 12912156964771682082
12363563 72 17988351564720845620
12553582 1 18341344360938063082
13947920 24 16593407991833456238
14114207 22 16235033832689836506
14659021 117 18054206753700276200
14918310 93 15369546146767753339
150020 26 13971200134931939645
15664445 248 17607805307622453965
17809404 112 18128514038575292682
20775530 9 18341337785258639326
21285901 2 17829859351879270285
21315764 21 16300052520764112866
23728640 28 17911246009414706224
238 59 18117837935251519682
70251023 43 18340766043713280979

> <PUBCHEM_SHAPE_MULTIPOLES>
510.22
7.98
4.53
2.36
6.39
0.92
-0.28
-7.09
-2.65
-2.15
0.34
-0.87
0.02
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1079.65

> <PUBCHEM_SHAPE_VOLUME>
286.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$