45356267
  -OEChem-04262415553D

 42 42  0     1  0  0  0  0  0999 V2000
    0.1159    0.5989    0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.7265    1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -2.4425   -0.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -1.8990    1.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    0.2232   -0.2534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6425    0.6477    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -1.3023   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032    0.2414   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    0.8415    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    0.6821   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178   -2.1190    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3248    0.3045   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    1.0983    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    0.7788    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -0.5408   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    1.8294   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.8100   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    1.5603   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    0.2405   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -1.6597    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    0.6580   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    0.2373    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    1.7400    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972   -1.5019   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -1.6755   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.8473   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    0.6710   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    1.9267    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.4350    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386    0.2346    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723    1.7697    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -2.0067    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -1.8374    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -3.1816    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2086    0.7668   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3778   -0.7806   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2745    0.6428   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806    2.8621   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -1.8331   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    2.3782   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190    0.0311   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -3.1904   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45356267

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
116
212
84
159
83
241
172
193
136
80
224
147
128
216
51
5
76
200
205
177
195
25
196
215
226
230
197
111
187
62
194
242
114
185
207
168
153
244
142
106
67
231
199
157
127
210
48
137
42
88
165
139
222
69
227
65
58
161
55
39
206
188
50
120
217
22
166
118
228
122
130
171
13
240
245
209
121
87
144
190
12
223
218
143
73
182
235
66
35
85
47
61
54
68
18
75
102
86
71
158
89
53
146
98
208
46
149
63
126
140
174
24
82
107
220
64
152
186
2
20
38
201
141
237
94
81
113
109
36
45
7
14
115
243
4
70
100
37
31
32
170
72
151
108
95
138
40
238
74
6
124
236
101
164
44
156
176
103
33
145
92
181
78
175
77
225
233
214
229
132
184
15
26
29
99
148
125
11
8
134
16
162
213
178
52
192
105
104
234
17
27
155
3
10
28
191
160
93
30
202
96
204
59
41
97
179
183
119
133
43
198
135
57
23
232
21
9
34
79
117
56
60
123
173
169
110
91
129
163
239
112
189
90
150
49
219
203
154
167
221
131
180
211

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
13 0.63
14 0.09
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.63
3 -0.65
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 5 6 7 8 10 hydrophobe
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02B414EB00000001

> <PUBCHEM_MMFF94_ENERGY>
45.777

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18058738975201399518
12011746 2 18343868809728602919
12730499 353 18040160608403231515
12788726 201 18059297548340026601
13533116 47 18272931588307014167
13836976 161 18410859858596666534
14931854 50 18342464703035834004
15183329 4 18201997682748202509
15475509 35 13901631758474004526
16752209 62 17560522802765597193
17834072 33 18341893000471520837
20369508 70 17846489331562317201
20645477 70 18411700945952249799
21285901 2 18261391084007319717
221357 26 18201435866091199369
2215653 11 18202843266891814565
23402655 69 18411990186773176548
23557571 272 15864655932059693152
23559900 14 18270956959844562233
2871803 45 18410860940854857540
29717793 49 17703796898537118845
3004659 81 18412265004434442886
3060560 45 18334017211746277748
335352 9 18408888417406220838
3472631 163 15864362379629612821
465052 167 17203892985234665989
495365 180 17917413372288125257
5374978 207 9511461134795501125
543358 83 18341618066244698673
960060 61 18272650160163675757

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
13.27
2.11
1.17
21.57
1
0.24
-3.96
-6.03
-1.49
0.34
-0.35
-0.07
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.686

> <PUBCHEM_SHAPE_VOLUME>
227.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$