22795101
  -OEChem-05102410523D

 42 43  0     1  0  0  0  0  0999 V2000
    0.3365   -0.2143    0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -3.2046    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.4803   -1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -0.0800    0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    0.5154    0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -3.9248   -1.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    0.3329   -1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    1.0104    0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.9327   -0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142    2.6422    0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    4.8300   -0.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -2.1897   -0.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0190   -1.1994   -0.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0604   -1.3573    0.4617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0250   -0.3036    0.5222 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2379   -0.8423   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.3553    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -4.0039   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    0.4597   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    3.1269   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -5.0180    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    3.5290   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    1.2369    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430    1.8470    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -2.6616   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -1.5903   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -1.9045    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.7826    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -0.1964   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -1.6840   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -1.1124   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    3.9108   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332   -4.5115    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -5.6478    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -5.6533    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    2.0332    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2483    0.5568    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061    1.0723   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884    2.4013    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061    2.5377   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    5.1721   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    5.4942   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 20  2  0  0  0  0
 10 17  1  0  0  0  0
 10 22  2  0  0  0  0
 11 22  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22795101

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.66
11 -0.85
12 0.28
13 0.28
14 0.28
15 0.58
16 0.28
17 0.84
18 0.66
19 0.66
2 -0.43
20 0.39
21 0.06
22 0.5
23 0.06
3 -0.68
31 0.4
32 0.06
4 -0.43
41 0.4
42 0.4
5 -0.57
6 -0.57
7 -0.57
8 -0.3
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 10 donor
1 11 donor
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
5 1 12 13 14 15 rings
6 8 9 10 17 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
015BD35D00000001

> <PUBCHEM_MMFF94_ENERGY>
54.789

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18265313153447141738
10411042 1 17833831951562304450
10937287 8 18267017254857761084
1100329 8 18120938562627108443
11101153 10 17832987527260121220
11833330 49 18194399132958746674
12173636 292 18410291385157202782
12403259 226 16459678296541010045
12788726 201 18266158677746768147
13134695 92 16752399086479888663
13140716 1 18120936371861237776
138480 1 17041759790739480000
13955234 65 17618227208916809681
14508225 48 17909818066001278967
14713325 29 18340205310300328210
15042514 8 18337678640642093530
16087824 20 18338515344360542375
1813 80 17623873604847460686
20101258 96 18049448333499690794
21041028 32 17834396000726432718
21304303 282 18123435402872218670
23227448 37 18341333396261199852
23557571 272 18200600331927414814
23558518 356 18195225759545144438
23559900 14 17473257678878411633
3187 122 17907840049194297640
508706 21 18127390445525467528
621550 34 18049743836214377025
6442390 28 18338805498252400129
7364860 26 17473827221364298827
7399639 24 18192165806437523441
77188 2 17689436404831618826
7808743 9 18410572920870571736
81228 2 18198322139128810883
9709674 26 17399802597435785009
9925002 15 18120948449256656685
9981440 41 18263643952946153841

> <PUBCHEM_SHAPE_MULTIPOLES>
432.9
8.25
6.48
1.06
19.19
0.51
0.24
-4.22
-1.3
-10.4
0.13
0.02
0.38
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.443

> <PUBCHEM_SHAPE_VOLUME>
244

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$