12813
 OpenBabel05082101303D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -1.9182    0.6766    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    0.8379    0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.3998    0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2785    0.0787   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -1.4770   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    1.1379    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    1.5936   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -1.2983   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    0.4157   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    0.1776    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -0.2778    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -1.4651    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -0.7360    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.5042   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -0.7991   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -2.4800   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800   -1.2888   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    2.0156    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    0.7721    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    2.3516    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    2.0671   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -1.8349    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -1.5918   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    0.8086   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -0.3078   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065    0.4461    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -0.6514    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -1.9194    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227   -1.1538   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137   -2.2294   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12813

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000320D00000026

>  <PUBCHEM_MMFF94_ENERGY>
6.2938

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343014506284395879
10130415 120 18343304777448924920
10465860 250 17704349961739192152
124424 183 18342736321247053797
12932764 1 17843972673884058764
13675066 3 18409727374288772096
14144814 61 18340490057593361600
14325111 11 18340208608349680957
15242433 33 18335706048652853438
17834072 8 18334572400018328140
18186145 218 16877657993831637008
18511873 20 18410856564056173704
19422 9 18261957452390581166
20279233 1 16200155404111239364
20281475 54 18334011735325267622
20339313 130 17095246938479976060
20645477 70 18260546749313730814
22485316 2 18410853283102047128
2255824 54 18114747152616277884
22959321 105 10231761063412223283
23402539 116 17988635273418251325
23463225 33 18410856577194218294
23559900 14 17632307778497862644
3248919 1 17605551265592844008
328317 168 11167929278178371410
42 15 18411135827388419074
4990 188 11963386311421953672
5104073 3 18341615957421103339
573450 72 18343578547095960059
57812782 119 17132117956709863568
58051976 100 18408887372979873678
6430166 295 18411700946263739269

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.54
1.57
0.78
2.41
0.16
0.04
1.93
-1.09
0.51
0.06
0.25
0.02
-0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.602

>  <PUBCHEM_SHAPE_VOLUME>
144.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
