51863990
  -OEChem-05102400323D

 60 61  0     0  0  0  0  0  0999 V2000
    0.8058    3.3128    1.2567 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    2.5023    0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -1.9870   -1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4913   -1.1047   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -1.6998    0.1509 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3955    0.8087   -1.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    1.9684   -0.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -2.0050    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -2.9226   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -1.0029    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -0.2215   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -2.5407    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -0.7341    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -4.0808    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -3.1931   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    2.1044   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.9811   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    2.9205   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    3.7412    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    2.0822    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    1.2573    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    0.0181   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    1.6998    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -0.7785   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674   -0.3361   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    0.9030    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -3.1142   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605   -0.5787    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -1.0404   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -2.7360    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -2.7295   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093   -1.7367    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -0.3169    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -0.8529   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    0.2454   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -1.7992    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -3.4035    2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -2.8227    2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -0.9372    2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -0.3647    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    0.0737    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932   -4.9564   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -3.9644    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566   -4.4220    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -2.3231   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -4.0290   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481   -3.4593   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    0.5670   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    2.7000   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    4.0120   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    4.5459    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -0.3432   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    2.6637    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950    1.3125    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222   -3.2939    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -2.9628   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -3.9914   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    0.3404   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186   -0.4498    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559   -1.3202    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 48  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
51863990

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.5
11 0.3
16 0.57
17 0.24
18 0.05
19 -0.11
2 -0.57
20 0.33
21 0.05
22 -0.15
23 -0.15
24 0.08
25 0.08
26 -0.15
27 0.28
28 0.28
29 0.45
3 -0.36
4 -0.36
48 0.37
5 -0.96
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.73
7 -0.57
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 acceptor
3 8 12 13 hydrophobe
3 9 14 15 hydrophobe
5 1 7 18 19 20 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
031761B600000001

> <PUBCHEM_MMFF94_ENERGY>
96.7373

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.827

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18335704901574864410
11578080 2 17702650206704185313
11828532 37 17607248946581791075
12422481 6 18122098418861541523
12712778 12 18116973551734808448
12788726 201 18335694988705858816
13402501 40 18412823568941476933
14251740 79 18187080628955931664
14251757 17 18337669711388942481
14251757 5 18336264557072189320
14363568 33 17542812122684134024
14659021 117 18337376231989273369
14931854 50 18190450580782005997
15927050 60 17836921206228575149
17492 89 17907013237804259395
17627616 140 17826225190686766531
19315092 285 16553958648542696567
19611394 137 18342443856462110904
20764821 26 18410857697911663958
22440779 20 16123083964669887476
23559900 14 18411691076714256056
3380486 145 18269281329344938016
3383291 50 18411132546487507795
445580 160 18341618080000318414
445580 42 18113623373784859369
5309563 4 17398399010260284291
56633871 153 18194410107407407051
9709674 26 18340487768639758076
9862886 166 18334010576006078416

> <PUBCHEM_SHAPE_MULTIPOLES>
547.53
10.41
5.49
1.49
11.63
0.37
0.61
-4.71
-0.11
-4.41
-0.11
-1.08
-0.66
1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1111.81

> <PUBCHEM_SHAPE_VOLUME>
324

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$