71536389
  -OEChem-05032422493D

 36 37  0     1  0  0  0  0  0999 V2000
    1.9177    0.5337   -0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.3104    0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -2.1778    1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    0.2920    0.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8661   -0.5655    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    1.6482    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -1.8831   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.5441    2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    0.6631   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -2.7060   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -0.3860   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    1.8480   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.2314   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    0.9422   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.9891   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.0352   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    0.0087    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -1.2442    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -0.2673    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276   -0.0044   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -0.7863    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    2.2240    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    2.2394    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.6896   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -2.4671    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    2.5412    2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    1.0975    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    0.9432    3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -2.9528   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -3.6432   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.1612   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.3218    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    2.6677   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    2.9195   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    1.9475   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334    0.0706    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  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 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71536389

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
11 -0.15
12 -0.15
13 0.08
14 0.03
15 -0.15
16 -0.18
17 -0.14
18 0.71
2 -0.23
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 3 acceptor
1 8 hydrophobe
6 2 13 14 16 17 18 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
04438F0500000001

> <PUBCHEM_MMFF94_ENERGY>
51.2594

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18259696813908851041
11370993 144 18202004287553063017
11543360 7 12396586268797885449
11552529 35 17488177295605966495
12032990 46 18333739013338789063
12507560 40 18343016705186098256
12892183 10 18131072683637357473
13296908 3 18334012800086675900
13533116 47 18202565068616480419
13583140 156 17988916816518112185
13675066 3 18411133653971514861
13911882 115 18336836385271663834
14022347 108 17603590724601640648
14252887 29 18335987570441629362
14289901 80 17845924229851197481
14866123 147 17405997253903658896
15342816 4 17095518547695111808
16752209 62 17458900436225940677
17804303 29 18337957766424284372
1813 80 17022903466754464117
18785283 64 18271232929147855856
19049666 15 18197203759920531016
193927 3 17677347116045192283
20281475 54 18261967309556914077
20374829 77 18187650146215197582
21065199 12 18342453763754072472
21065201 7 18114458981073292218
21267235 1 18115039536757315611
21501925 9 18116147955894049485
2215653 11 18339075978387263615
22943178 12 18338787940727034396
23175994 123 17702101370561462798
23366157 5 16880480556319076005
23557571 272 18261386762964296792
23559900 14 18335420132368936996
2838139 119 16844446013124558657
31174 14 18131066043929082384
312425 83 11602809242161463987
316301 35 18334856104595534882
3286 77 18202285762624563020
474 4 14907910408898854037
5104073 3 18411981334318026944
6049 1 18339636751024581788
90316 7 17676757704682638117
9709674 26 18260837050021090339

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
9.65
2.5
1.34
0.75
0.85
-0.54
5.02
-2.13
1.7
-0.02
0.97
-0.55
3.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.047

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$