51863990
  -OEChem-05221308283D

 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
   -3.5819   -2.7295   -1.4000 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
   -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
   -3.2932   -4.9564   -0.4287 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
   -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
   -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
   -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
   -0.6481   -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 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  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 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 36  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  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 18341610460132027930
11578080 2 17677628461682371681
11828532 37 17628914535444308323
12422481 6 18122871379836116595
12712778 12 18127996245997576064
12788726 201 18341620372832060672
13402501 40 18408606980503661637
14251740 79 18202004356114310160
14251757 17 18339645649748172945
14251757 5 18341050804202342280
14363568 33 17549236169693270664
14659021 117 18339939129169109785
14931854 50 18198634404741332717
15927050 60 17831587840389179181
17492 89 17905610995406624835
17627616 140 17842283854363178435
19315092 285 16520477011943396471
19611394 137 18334871506996715704
20764821 26 18410572851385625942
22440779 20 16086660567530603508
23559900 14 18409739473639724736
3380486 145 18263918843632549920
3383291 50 18410298004277130419
445580 160 18335697282899188686
445580 42 18131346423187817193
5309563 4 17405418906672329603
56633871 153 18194674879256303563
9709674 26 18336827593215139580
9862886 166 18343304786450374608

> <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

$$$$