61131057
  -OEChem-05072423273D

 36 37  0     0  0  0  0  0  0999 V2000
    3.8784    1.8366    0.3576 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0675    1.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    1.9759   -0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -0.1672    1.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.2115    0.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.8261   -0.5976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -0.3110    0.6357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -1.6111    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -2.2422    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    0.2480   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.3418    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -2.2908   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737   -0.4317   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -1.3850   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.7009   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -1.1616    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707   -0.2446   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556    0.7949   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    1.8333   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006    0.7161    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    1.8008   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.7542    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -3.2927    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    0.1848    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -3.2800   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -2.9870   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.0110   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840   -2.3012   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -1.5629   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -2.2294   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    0.8122   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    3.3743   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    3.3101   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    2.6667   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560    0.6432    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    2.5993   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61131057

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
10 -0.01
11 -0.15
12 -0.15
13 -0.15
14 0.2
15 -0.15
16 0.57
17 0.17
18 -0.15
19 -0.15
2 -0.65
20 0.16
21 -0.15
24 0.15
25 0.15
26 0.37
27 0.15
3 -0.65
30 0.15
31 0.15
32 0.42
33 0.42
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.73
6 -0.98
7 -0.62
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
6 7 17 18 19 20 21 rings
6 8 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03A4C93100000001

> <PUBCHEM_MMFF94_ENERGY>
28.713

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334857182388894725
11069576 57 15625393298815628166
11595378 159 15719389491227924781
11720765 8 17914616060515891326
11796584 16 12535333568530357911
12633257 1 15140967278657366951
12730499 353 18337966626768437707
12769317 202 18342450465477678024
12788726 201 16199883773542424299
12892183 10 11746937598433345911
12925494 130 18045216034710791013
13103583 49 11531302408917488662
13402501 40 18334293175863547468
1420 369 9511454537804686807
14251757 17 18337105670788641105
14251764 30 11819813161130713744
14251764 38 18191585469886814452
14528608 73 18409726223854916583
14848178 5 9943516406568098693
14848178 96 18410853265479332713
15081414 286 18412553110461493456
15210252 30 18335145306118281316
15342816 4 13326571826554803006
17093844 170 18408884040734520508
17844677 252 18340495469774387611
17868525 174 16883554446995225987
17959699 21 18413108346832330273
18186145 218 18412825755259548723
193927 3 11743829296810684807
19752476 56 18342172246080623464
21033648 29 18186528704120008555
21475661 188 18335138734833350380
21864079 5 18335691733273797615
22289505 5 18343305834290233756
22956985 138 8342888198169083254
23227448 37 18337953493153630783
23559900 14 18059853922588227906
2838139 119 18267579298989586972
3009799 131 18271815580163996518
341906 21 17022621957734454287
34797466 226 18272373036711360127
376196 1 18127685140336979978
474 4 18336830891464913378
495365 180 18202560692282325522
5104073 3 17968097474242653011
574716 61 17775275076138862797
633830 44 18341608171141553095
7808743 9 17677911182584498798
960060 61 16272204167717641919

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
12.76
2.98
1.29
10.79
0.74
0.04
8.35
1.4
-2.78
-0.04
-0.43
0.03
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.662

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$