57370003
  -OEChem-04232413453D

 51 51  0     1  0  0  0  0  0999 V2000
    1.0029   -1.5792    2.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    3.6365    2.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    1.5578    1.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -1.5524   -0.9263 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9254   -0.4445   -1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -1.7539   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -1.2063    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.5147    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -1.1803    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    0.9225   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.8271   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940   -0.3402    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -2.0848   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -2.7561    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    3.0291   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.6718   -1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    0.5392   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -2.2443    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    3.1207   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -2.5764   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    2.1735    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    2.0165   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    2.3924    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857   -2.4929   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -0.3492   -2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.7524   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -1.0052    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -2.0435   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180   -2.0552    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.9617    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    1.3464   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -0.1139    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -0.0976   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.2466   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -2.6074    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -3.7952    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    3.3465   -0.6705 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.2447    3.7496   -2.2508 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.8823    1.2861   -2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    0.3359    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    0.2992   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    4.1553   -0.5341 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    2.9042   -1.6409 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -2.1020    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.7451   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217    1.1297    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    2.2919    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    2.2587   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720    2.2974    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    2.6269   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    3.7750    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 23  1  0  0  0  0
  2 51  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  3  0  0  0
  7  9  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  2  3  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  3  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  ISO  4  37   2  38   2  42   2  43   2
M  END
> <PUBCHEM_COMPOUND_CID>
57370003

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
192
25
82
171
23
66
11
78
41
175
40
121
242
65
43
139
19
96
186
3
125
36
198
116
232
146
123
144
38
150
231
68
99
22
47
103
57
234
52
15
148
8
105
93
48
166
223
73
112
110
76
89
159
75
98
200
54
122
185
44
114
222
201
168
95
237
85
49
178
179
59
158
190
120
118
87
219
63
164
131
162
60
195
228
55
184
152
124
167
126
212
207
37
180
26
188
142
64
104
143
214
215
31
7
51
58
193
203
191
163
132
83
35
227
147
177
77
154
181
12
133
156
113
213
197
138
236
136
108
6
67
97
176
2
172
238
210
32
204
27
111
155
130
216
81
169
119
220
141
225
71
24
206
229
45
17
84
137
161
226
239
72
13
153
157
5
100
241
183
174
221
129
56
107
80
20
33
182
79
211
4
189
61
101
29
90
149
109
135
117
74
46
170
218
199
235
127
187
196
134
69
102
50
18
53
70
140
39
16
88
173
115
42
165
209
202
145
224
62
86
92
194
217
208
21
94
205
233
160
10
240
9
14
30
128
91
230
106
34
151

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.29
13 -0.15
14 0.14
15 0.14
16 -0.29
18 -0.15
2 -0.65
20 -0.29
21 0.06
23 0.66
27 0.15
3 -0.57
30 0.15
31 0.15
34 0.15
39 0.15
4 0.28
44 0.15
45 0.15
5 0.14
51 0.5
6 -0.12
7 -0.29
8 0.54
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
3 2 3 23 anion
4 15 16 19 21 hydrophobe
5 11 12 14 17 20 hydrophobe
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
46

> <PUBCHEM_CONFORMER_ID>
036B659300000001

> <PUBCHEM_MMFF94_ENERGY>
19.3523

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17120310035494206050
10764073 3 18125972015195114768
12422481 6 18053912273625975536
14251757 17 18124622991299356005
144659 178 18341329998731728569
15210252 30 18336275547840544719
15322687 12 18334858278217790581
17492 54 18115611269459928340
18769570 83 18334005103922279554
20600515 1 18410849923952487638
23419403 2 17978473689938348684
238 59 17688889943283975234
35225 105 17622976050960120654
5895379 119 18341903969427851623

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
7.84
4.59
1.93
10.89
2.69
-0.51
-2.4
1.34
1.12
-0.45
-1.89
1.09
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.36

> <PUBCHEM_SHAPE_VOLUME>
269.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$