5367785
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.6901   -1.7928    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -0.3296    1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -0.3803   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    1.0698   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -1.2610   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    1.7593    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -1.4519    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -1.9223   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    2.2041    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -2.2758    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    2.8681    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261    2.1160   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -0.8124    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.4060   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -1.1181   -1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    0.5627    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    1.1703   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -0.3840    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -0.8114   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    1.6289   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    1.0963   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    1.8954    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -0.9569    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151   -1.1721   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -2.4171   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -2.6929   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -3.3253    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -2.2571    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    3.8943    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.9131    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    2.3223    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    1.8207   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    1.3849   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    3.0934   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -2.1997   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.9174   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -0.8246   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    0.9981    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    2.2597   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    0.8444   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    0.9304   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367785

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.71
14 -0.12
15 0.14
16 -0.29
17 0.14
2 -0.57
22 0.15
23 0.15
3 0.14
38 0.15
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E7E900000011

>  <PUBCHEM_MMFF94_ENERGY>
21.9948

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337106774579009445
10730089 88 18125469478304238142
128993 33 17835811793661464200
13764800 53 18041293096779655451
13994607 96 16662084458677484540
14123250 116 18199200498511165648
14251711 518 18337941325421603655
14251745 187 18342172310537041352
14386348 128 17983855580028208737
14787075 74 18187082884531264707
15775835 57 18119813508353861445
17492 54 18114176471178573805
20510252 161 18188218696505364235
20905425 154 17543357510468322116
21141583 151 18343302539760446712
22802520 49 18197234571657307430
23114952 82 17845109384672219334
23402539 116 18337946896289514374
23419403 2 14276866725812705505
23557571 272 18264785426763308590
2748010 2 17255678024133746409
353137 74 18334013869559945368
4028521 119 18408886217649326404
44154327 71 18050286960440640337
526903 126 18409451358089166689
537710 114 18264197020802266613

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.89
3.08
1.48
3.97
1.16
0.03
0.86
-1.93
-1.25
0.39
0.26
-0.28
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
647.439

>  <PUBCHEM_SHAPE_VOLUME>
207.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
