10091294
  -OEChem-04162413483D

 51 53  0     1  0  0  0  0  0999 V2000
    3.0595    3.7852   -1.6509 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -0.7829    1.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    1.2526   -0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -1.7144   -1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -2.8932    0.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640   -0.5178    0.4791 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4021   -0.2558    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.5476    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -1.8604   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    0.4005    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623   -1.4412    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    1.6909   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    1.3975   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    2.6870   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    2.5397   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.0603    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    0.0538    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    0.3819    2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.5206   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -0.5068   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    0.0416    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.6069    1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    0.6015    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4845   -1.0808   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7965    0.0279    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -2.8828   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8785   -1.0858   -1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5332   -0.5325   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    0.6346    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6535   -0.0587   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.5050    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579   -1.7345    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213   -1.1686    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -2.3118    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.8504   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    3.3179   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -0.8274   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -0.0021    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.5837    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    1.2785    2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.1752    3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027   -0.9349   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    1.0488    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256    1.0399    2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -1.5189   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293    0.4546    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -3.6866   -2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385   -2.6302   -3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -3.2005   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4526   -1.5220   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6184   -0.5367   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  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 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10091294

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
10 -0.15
12 -0.15
13 0.08
14 0.19
15 -0.15
16 0.42
17 -0.14
18 0.28
2 -0.56
20 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 -0.15
28 -0.15
3 -0.36
31 0.15
35 0.15
36 0.15
4 -0.43
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
50 0.15
51 0.15
6 0.48
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 acceptor
6 17 19 20 21 22 23 rings
6 19 21 24 25 27 28 rings
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0099FB1E00000001

> <PUBCHEM_MMFF94_ENERGY>
93.7937

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14692564442285686464
10670039 82 14562800020310498255
10673678 19 16010458965327433500
11059845 2 16697258698389709811
11505856 67 15808077593447045708
12166972 35 18341891900575401657
12236239 1 18272371992970958025
12596602 18 17203324520147513323
12616971 3 18411987979513544185
12623949 98 17631178485556638598
13150687 139 18191609625838332236
13533116 47 17775569719369420511
1361 2 18343023259475737679
13617811 41 14418130738883612439
13782708 43 17386012823380136435
13914758 101 18409446948318244557
14211702 104 18339932618875077435
14251740 57 17846224306442284238
14347332 77 18410011010225298541
15119646 104 18343021099412187951
15183329 4 17603860084166705833
15250474 111 18130505340307133839
1577012 14 18342747347267165049
17349148 13 18273220807083333793
17818456 19 17700149711315383697
17844677 252 18040435490980078829
17857418 61 18202282507292560187
1813 80 18337403625549111396
18222031 100 18334570235645117208
19315092 285 18127962015108941826
20028762 73 18343018886945679975
20369508 70 17675918807401296048
20511986 3 18131339835082654533
20645477 70 18114466746379730489
22061861 79 17822007632018442659
221357 26 17748818623061844973
2215653 11 17240759597392285609
22224240 67 18201430403346005818
2303208 19 16877950464557765017
23081809 10 18271812367496485457
23559900 14 15574708101940007305
29717793 49 18409730664692799405
3004659 81 18409445912212839313
34797466 226 15719403858130815511
3886686 26 15835110714887253231
394071 54 18335709359482113496
46194498 28 18113334232217964949
513532 50 16845303726366291526
5372103 7 16300389152649395230
9841814 1 17894908538484991504

> <PUBCHEM_SHAPE_MULTIPOLES>
545.48
18.29
2.72
1.88
25.59
0.24
-0.29
-7.51
-1
-4.87
2.06
-1.19
0.13
-1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1179.482

> <PUBCHEM_SHAPE_VOLUME>
301.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$