12844
 OpenBabel05082101303D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -2.2564    0.4095   -1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    0.6250   -0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038    0.1169   -0.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6288    1.3229    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -1.1873    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    1.1391    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.9250    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -1.2421    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    0.7795    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -1.0894    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.6342   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650    0.0774   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -0.6264   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -1.8843   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.0046   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    2.2231   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    1.5144    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.3703    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -2.0164   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    2.0504    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    0.3275    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    0.0122   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    1.7628   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -0.4549    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -2.1981    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -0.0572    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    1.6776    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828   -0.9671    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -1.9923   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061    0.6274    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    1.5121   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -0.6468   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.6147   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -1.8831    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -1.9993    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -2.7669   -0.9076 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  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  8  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
  7  9  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 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  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>
12844

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
3 4 6 7 hydrophobe
3 9 11 13 hydrophobe
6 1 3 5 8 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000322C00000046

>  <PUBCHEM_MMFF94_ENERGY>
14.4059

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.462

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17603872225564497972
10751810 167 17313101981552068320
11543360 7 17386017212303637484
12186901 62 17531242864068385503
13296909 8 13758082878536089705
14123260 362 13984670243504592036
14386348 63 18411983589634799018
15342168 16 12252190644958755166
15375358 24 18339917225305366328
17834072 8 18410007715399449797
17834074 16 18408042935423419322
18186145 218 17749382702254009260
200 152 17203607086209336393
20279233 1 18341047501868169096
20281407 28 18201440319792521720
20281475 54 18059297668382631032
20325693 3 17676207978980259479
20432913 95 17703792530992845010
20645476 183 17095241453437603835
20645477 70 18060136544552510068
20671657 53 18412269436888587248
20871999 31 17604153730363185066
21499 59 12829484870120775216
21652331 79 9511454520667424842
22079108 93 13262405457639553157
22485316 2 18059572533446819072
22854114 59 8718829790632221140
23175994 123 18342462573159452769
23403322 49 18412830166164380046
23557571 272 18187071842117969484
23559900 14 18409164437806016296
2871803 45 18341055138525847086
4921388 177 16878238535807858786
4990 188 18114178653106128648
5374978 207 12751233731341381826
573450 72 15123514709178048123
90316 7 14476976570288243522

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.5
1.6
1.14
4.25
0.41
-0.05
2.36
2.56
0.9
-0.28
-0.34
0.01
1.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
530.129

>  <PUBCHEM_SHAPE_VOLUME>
168.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
