51360316
  -OEChem-04232414403D

 62 68  0     1  0  0  0  0  0999 V2000
    2.5049   -2.0745    2.5508 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5392   -2.2283   -0.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    1.8091    1.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    4.2075    0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.3650   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.0169   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2998   -0.6824   -0.5259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.7452   -1.7951 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -2.6822   -2.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -1.1985   -2.9789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -2.3837   -3.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    0.0004    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -1.0418    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.2366   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.1023    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -0.3225   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -1.4698    0.1136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0505    1.0543    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457   -1.1231   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -1.6551   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -2.5372    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3471    0.6382   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    2.3257    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -3.9008    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403    1.4618    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    3.1811    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    0.4874   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1953    2.7539    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -4.5745    2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -3.7004    3.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.5599   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    1.6522   -2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553    1.8004    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    2.9639   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    2.8920   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    3.1195    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    4.1336    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    0.9845    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -0.8029    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -2.0396    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.5756   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -1.1620   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.1623    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -1.8997    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.5327   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.6573   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -0.5080    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052   -1.2275   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    2.6722    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -4.3983    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4459    1.1321   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    4.1924    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251    3.4424    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -5.6458    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -3.9387    4.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048   -0.3412    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    1.6118   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    3.7933   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    3.3545    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    3.0993    3.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    3.8752    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    5.1285    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 30  1  0  0  0  0
  2 19  2  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
  4 34  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 29  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 35  2  0  0  0  0
 32 57  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 58  1  0  0  0  0
 36 37  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51360316

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.08
10 -0.42
12 0.3
15 0.27
16 0.27
17 0.63
18 0.12
19 0.69
2 -0.57
20 0.01
21 -0.14
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.02
28 -0.15
29 -0.15
3 -0.36
30 -0.11
31 -0.15
32 -0.15
33 0.08
34 0.08
35 -0.15
36 0.28
37 0.28
4 -0.36
48 0.37
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.48
7 -0.55
8 0.59
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
3 8 9 20 cation
5 1 21 24 29 30 rings
5 6 7 18 19 22 rings
5 8 9 10 11 20 rings
6 18 22 23 25 26 28 rings
6 27 31 32 33 34 35 rings
6 3 4 33 34 36 37 rings
6 5 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030FB23C00000001

> <PUBCHEM_MMFF94_ENERGY>
114.3934

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.12

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18059856190003217560
10721379 63 18339930298827171530
11115154 58 17831592976315158962
11331351 85 17395563996437101242
12047536 79 14273452587568377607
12422481 6 16443610385293373719
12988421 55 18044071665916372740
13383668 362 17530688701365546979
14565420 104 18335696173895331760
14739800 52 18412537696208678593
15082195 135 17703513190752173705
15347590 135 18118691148254653643
19053607 189 18340774861223643828
19304144 158 17845367915532486813
21033648 29 18115593802329179476
23559900 14 17773601507930831527
23569914 2 17907537456107245717
3411729 13 18413103970034107608
34797466 226 17988649562969234269
376196 1 18271250542391654310
44317340 157 18129399150089257169
508180 173 17905631920291456020
5104073 3 18113905910562887427
5109719 28 18266190594308050257
513532 50 18339647741698192894
5372103 7 15983961809209062712
57091435 61 18410295834622359189
5951187 136 18413393120549723882
6677587 24 17845639378898857013
9849439 229 18262522631622413884
9981440 41 18042969959444115123

> <PUBCHEM_SHAPE_MULTIPOLES>
712.82
16.33
5.76
2.6
32.49
0.16
-0.61
-17.27
3.35
-8.66
3.67
-4.53
1.72
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1573.909

> <PUBCHEM_SHAPE_VOLUME>
385.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$