12237817
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    0.8995   -0.5391   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -1.9819    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.2129   -0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8455   -1.4404    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    1.0457    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -1.9934    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.5444    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    1.1614   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    1.7723    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    2.2041   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.4187    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    2.5282   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -0.2200    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -1.1982   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.0509   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158   -1.2388    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.1695   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    0.8796    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    1.3122    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -1.5507    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -3.0831    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    0.5162   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.9599   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    2.4878    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    0.9938    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    2.7990   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    1.1205    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -0.3492    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    3.3846   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -0.7400    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    0.5611   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -1.5718   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.7671   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -2.0758   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12237817

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
12 -0.29
2 -0.57
26 0.15
29 0.15
3 0.28
5 0.14
6 0.06
7 0.66
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
5 1 3 4 6 7 rings
5 8 9 11 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00BABBF900000040

>  <PUBCHEM_MMFF94_ENERGY>
11.8792

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17399505732916155913
11987891 36 18337957921175047105
12596599 1 17917445215297158743
14251711 518 18339924788568707471
14251717 144 18339076094599228469
14251745 187 17910670196113165993
15375462 189 18337119973139902753
15757776 16 18410292518786033972
15775835 57 18410582798656464237
16945 1 18335707194860651072
20201158 50 18333735723420344001
20645477 70 18413107286455462685
2334 1 18410295770065779489
23388829 49 18411699846446046017
23402539 116 18270391690345069934
257057 1 18046335332302333312
2748010 2 18265892450093505108
2897 32 18410578409047153677
528862 383 18409445929371732905
58999712 38 18268428108680245645
66348 1 18337962168676267200
8199 65 18410294756564111561

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.17
2.83
0.9
4.14
0.7
-0.01
-1.51
0.28
-1.19
-0.1
0.18
-0.09
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
539.575

>  <PUBCHEM_SHAPE_VOLUME>
166.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
