57324992
  -OEChem-04242408073D

 59 62  0     1  0  0  0  0  0999 V2000
    0.2381   -3.1776   -1.8578 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.0306   -3.1217 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    3.2211   -1.1039 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808   -2.0830    2.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -0.4269    2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -2.3884    1.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -2.0347   -1.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    0.1373    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    2.6493    1.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1253    0.7070   -0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    3.6240    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.9396    0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.4755    0.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    1.1098    0.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    1.1489   -0.8022 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.8926    0.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    2.1512    0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504    1.6727   -0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096    3.8661   -1.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -1.9155   -0.6540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7753   -2.3255    0.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6581   -2.0762    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.8413    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -2.0062   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846   -2.4108   -2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -1.8326   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -1.6131    1.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840   -1.4250   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -0.4199   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    0.6828   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828   -0.4751    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.9439   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    0.4940    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    2.1475    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648    1.3639   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    2.7101    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    1.6133   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170    2.8870   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461   -0.4010    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.9097   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -3.3836    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -3.1508   -2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -1.5338   -2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.8923    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -2.0410   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -2.5466   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.2317    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141    0.3684    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426   -0.5114   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067    1.5667   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9710    2.3267    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    2.4898   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    1.2609   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7638    1.2937   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7610    0.3977    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612   -1.1958    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6563   -0.7873    2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    3.7100   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    4.7918   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 29  2  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 22  2  0  0  0  0
  5 27  1  0  0  0  0
  5 47  1  0  0  0  0
  6 27  2  0  0  0  0
  7 28  2  0  0  0  0
  8 16  1  0  0  0  0
  8 39  1  0  0  0  0
  9 34  2  0  0  0  0
 10 35  1  0  0  0  0
 10 54  1  0  0  0  0
 11 36  2  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  0  0  0  0
 13 44  1  0  0  0  0
 14 30  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  2  0  0  0  0
 16 31  2  3  0  0  0
 17 36  1  0  0  0  0
 17 52  1  0  0  0  0
 18 32  1  0  0  0  0
 18 38  2  0  0  0  0
 19 38  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  2  0  0  0  0
 33 35  1  0  0  0  0
 33 48  1  0  0  0  0
 33 49  1  0  0  0  0
 34 36  1  0  0  0  0
 35 50  1  0  0  0  0
 35 51  1  0  0  0  0
 37 53  1  0  0  0  0
 39 55  1  0  0  0  0
 39 56  1  0  0  0  0
 39 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57324992

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.45
10 -0.68
11 -0.57
12 -0.39
13 -0.65
14 -0.42
15 -0.51
16 -0.51
17 -0.37
18 -0.57
19 -0.88
2 -0.38
20 0.44
21 0.28
22 0.58
23 0.12
24 -0.28
25 0.37
26 0.2
27 0.71
28 0.63
29 0.32
3 -0.08
30 0.51
31 0.54
32 0.14
33 0.3
34 0.63
35 0.28
36 0.63
37 -0.11
38 0.46
39 0.28
4 -0.57
44 0.37
47 0.5
5 -0.65
52 0.37
53 0.15
54 0.4
58 0.4
59 0.4
6 -0.57
7 -0.57
8 -0.22
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 10 donor
1 11 acceptor
1 13 donor
1 16 acceptor
1 17 donor
1 19 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 18 19 38 cation
3 5 6 27 anion
4 12 20 21 22 rings
5 3 18 32 37 38 rings
6 1 12 20 23 24 25 rings
6 14 15 17 30 34 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
210

> <PUBCHEM_CONFORMER_ID>
036AB5C000000001

> <PUBCHEM_MMFF94_ENERGY>
98.2689

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18194676206559771688
11411753 29 18195278631119916838
11513181 2 18059867116922142134
14251764 38 18411142424669390228
15001296 14 18410295817347577084
15064981 113 17560814268695887236
15064981 194 18263656228221330446
15163728 17 18202293476143545878
15968369 153 18130786801971603129
16112460 7 18334017203183217044
18393751 57 18338246990113477187
21033648 144 18186518812852621942
21033648 29 17240766237522949502
22122407 14 18334299794713651146
2838139 119 18188197750134172790
3552219 110 18335702814975600855
469060 322 15864360193945329459
6036956 94 18335712692520011173
6371009 1 18338503184801478376
6700243 42 17199407115285184742

> <PUBCHEM_SHAPE_MULTIPOLES>
727.35
18.64
4.4
2.27
17.25
2.21
-0.09
13.55
-0.27
1.76
-0.29
-1.39
-0.61
-3.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1523.586

> <PUBCHEM_SHAPE_VOLUME>
413.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$