36276
  -OEChem-04262412323D

 65 67  0     1  0  0  0  0  0999 V2000
   -1.4707   -0.2083    2.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -0.9817   -2.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    0.6546    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    0.2182   -1.6825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5256    0.7591    2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.0093   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -0.1310   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    1.3355    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    1.5056   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -0.5596   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -0.6400    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -2.3036    0.5776 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7419   -1.5342   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3649    0.3430   -3.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.6987    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    2.1507    2.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.4906    3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -1.2176    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -1.0478   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -0.0405    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -1.6099   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -3.8031    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.7610   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -2.2610    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    2.2418   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410    3.0528   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    4.5146   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721   -0.5954   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    0.5259   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -1.1656   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208    0.7439    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492    2.3280    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1092    1.7818   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    2.3346   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -2.2680    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -1.5599   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    1.1531   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087   -0.5867   -3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    0.5516   -3.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    2.3626    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458    2.9484    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    2.2066    3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611    0.4720    4.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    1.2473    3.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -0.4934    3.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -1.2798    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    0.0295    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.4475    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -1.9801   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -3.9430   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -4.2984    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -4.3313    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932    0.3447   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386    0.6789   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095   -1.7591   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -3.2745   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -2.3240    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    2.3200    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    2.6789   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -1.3727   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.6348   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    2.9851   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    4.9693   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701    5.0773   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428    4.6173    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  2 60  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 35  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 13 36  1  0  0  0  0
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 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36276

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.03
11 0.08
12 0.14
15 -0.14
18 -0.15
19 0.08
2 -0.53
21 -0.15
3 -0.28
46 0.15
49 0.15
5 0.42
6 -0.17
60 0.45
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 22 hydrophobe
1 24 hydrophobe
1 27 hydrophobe
3 12 13 20 hydrophobe
3 23 25 26 hydrophobe
3 5 16 17 hydrophobe
6 1 3 5 6 10 11 rings
6 10 11 15 18 19 21 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
20

> <PUBCHEM_CONFORMER_ID>
00008DB400000008

> <PUBCHEM_MMFF94_ENERGY>
66.9379

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.118

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 15936407841065352984
10615611 76 17987253148246342608
10670039 82 17060338479348100926
10794284 68 17128765653896244859
10906281 52 17560530495790314043
11112241 14 18113899389890194365
11578080 2 18040722454893079249
12236239 1 17773583941214052942
12788726 201 17202747212730948567
13140716 1 14925101213354562943
13583140 156 18118698620701293059
13590594 115 18050295769929812786
14289278 72 14780649510712615456
14556957 393 17917139512347322901
14840074 17 17988375801321861993
14848178 96 18339366366070173920
15021287 119 18126572206831428150
15131766 46 18343308076089894849
15324884 4 17313685740622708131
15629462 23 16748722341441395678
15728490 83 9869823843246710436
16752209 62 16558456492323455703
1768 210 18057043734403450616
19246450 95 11387456631144315950
21033648 144 18334018311009823166
21033648 29 17167587080919829588
21033650 10 15984840219988261242
21267235 1 16558165161351102615
212916 134 15357977820085963475
21641784 216 17417806223735265769
22122407 14 18264780865054535240
22907989 373 17704080615560610875
23522609 53 17917722271180023793
23559900 14 15937541329847851818
23929065 36 16298387998505403025
249057 25 17988639654084166810
2838139 119 18335135354330507476
38570 142 18126594356309661052
474 4 18411139130535066778
495365 180 17168982279508367434
5104073 3 14419291787905786087
56633871 153 10954000607977185728
6034566 193 18118974822006660324
633830 44 18128559123110989634
6371009 1 18413101750480508424
6608658 132 17846506919691193640
6700243 42 15482680073780519320
7226269 152 15575000486139028823
7237137 82 17059762343892540617
7288768 16 18043261343500948360

> <PUBCHEM_SHAPE_MULTIPOLES>
543.91
13.59
3.72
2.6
9.71
1.96
0.41
12.03
-5.62
9.9
-0.27
-5.29
0.58
-1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1129.56

> <PUBCHEM_SHAPE_VOLUME>
310.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$