98492
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -0.8769    0.4386    0.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    1.4569   -1.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    0.2856   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.1524   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -0.5314    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    0.6007    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -2.0142    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.4835    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    0.4472    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    1.1473   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    0.8336    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -0.8774    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.1256   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.8365   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -1.4606   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -0.0450   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    1.3387   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    0.7515   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -0.8685   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -0.1746    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0845   -0.3953    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -0.0140    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    1.6457    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -2.3713   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693   -2.2416    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -2.5882    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    1.6121    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    2.4607    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    1.8705    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -1.2157    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037    0.1668   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -2.8768   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -2.2076   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  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 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98492

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
6 0.28
8 0.2
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
6 9 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
000180BC00000091

>  <PUBCHEM_MMFF94_ENERGY>
37.7744

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18410857676389393400
12596602 18 16415195728130538083
12616999 72 18334580165709543796
12670546 177 17458631154550496823
13167823 11 18273496771332043603
13922767 16 8862941680262786532
14123255 352 9367344834122921811
14178000 29 18260831526904034117
14251717 144 18412544306025839282
14251764 18 17989212551920161681
14252887 29 18342175574622333592
15375462 189 17917986191780986632
15477762 27 18410294696935742260
17834072 33 18411422846867494828
17834072 8 18334006169548760157
17834074 16 18409728486864857419
193927 3 18131081415189903471
19422 9 17917153793181465160
200 152 18272367551188848816
20261772 1 17775281690035311295
20279233 1 17749114374388125512
20281475 54 18410015398990512096
20374829 77 18187077334873998099
20432913 95 18342461452098817259
20621476 21 18114760325234191035
20645477 70 18409167722943995976
20871999 31 17312828186229999539
21267235 1 18272378551059146734
212847 35 10375871887912147578
221490 88 18264212593936859739
2215653 11 18410001136174164783
22485316 2 18408882919299156517
22646028 28 18273495654519331259
23402539 116 16805315583074011916
23557571 272 17603862291036292621
23559900 14 18340479058261751417
26918003 58 18201718453474365729
2871803 45 18261672584553373418
2916195 48 8862649179899591398
3268164 11 16443335465032635239
33824 294 18411415112211598074
351380 3 17918274250985007295
4047638 21 9079112267785581532
465052 167 17917714625520811607
4921388 177 16805613607208872803
4990 188 17967247602856190993
5104073 3 18130222653806358410
76465 3 18043242453981949402
83771 10 18343018857091366016
94968 8 18411982447136561994
9709674 26 18189618422468673843

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.89
1.79
0.86
6.56
0.62
-0.06
5.09
-0.37
-0.23
-0.01
0.39
-0.17
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.705

>  <PUBCHEM_SHAPE_VOLUME>
174

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
