12237820
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.2748   -0.1722    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -0.4487    1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.2759   -0.2766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1352    1.1128   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    2.0184    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -1.2013   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    1.4611    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388    1.3034   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -0.9231   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.7776   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.6041    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -0.5098    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -1.1910    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299   -1.3471   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -0.7619    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    1.0587   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    1.5895   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    3.0168   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    2.1427    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -2.2435   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.0632   -2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    2.1651    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    0.5305    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    2.2697   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    0.6036   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -0.0948   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -1.8164   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    0.7314   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    1.4806    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -1.2965   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -0.5624    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -0.5603    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -2.1744    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -1.9070   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221   -1.8935   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.3776   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12237820

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
3 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
5 1 3 6 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00BABBFC00000047

>  <PUBCHEM_MMFF94_ENERGY>
8.7736

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10447931693589220555
10447042 23 18041270036957837510
12363563 72 18336274495937514699
12892183 10 16630536111401524931
14123255 52 8502368906465198285
14178342 30 18196659492557733400
14251710 61 18411990147859942999
14251731 8 18187643579684676453
14251752 14 17023172796381189527
14252887 29 17989492896212924838
15375358 24 18200024028398788333
15422964 175 18272376321664905445
17834072 14 18411697677640561841
17834072 8 18187074058747537279
18186145 218 12107799479501348500
19107657 162 18272373009997135212
193927 3 18336558182949165243
200 152 16225767385013783524
20261772 1 17989486342087816615
20281475 54 18337400330992852893
20374829 77 18259982695885822339
20403669 9 18408888455939567803
20432913 95 17989210352200891851
20621476 91 18198318814692138434
20645477 70 18337390573554838399
20671657 53 17822013129218210573
20871998 22 18272378537773207845
20871999 31 17385442112046179965
21069387 34 16371011750362464842
21119208 17 15285356228254631571
21501925 9 18412545426880603653
21728266 224 17823120259980592400
231179 274 8935002568298102445
23253445 4 17417807374648883393
23402539 116 15357977811306326348
23402655 69 12901550143317465950
23532345 42 18413389821867076052
23559900 14 18123749760461282718
25 1 8214148451624831701
4416823 128 18409735079818894485
5902787 121 18334575737160781856
59682541 35 18268420421021245376
76465 3 17749100063578200640

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.91
1.81
1.11
6.85
0.59
0.01
-6.39
-1.38
0.76
0.15
-0.69
-0.17
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
531.776

>  <PUBCHEM_SHAPE_VOLUME>
169.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
