79240
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.3283    1.3725   -0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -0.0807    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    1.1160   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    1.9284    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053   -1.3279   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    1.6603    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.7330    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -2.5093    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    0.9318   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -0.5422    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -0.1728   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -1.6468    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.4620   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -0.2810   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    0.1131    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    0.9092   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    2.0034   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    2.7718    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    2.2097    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -1.1780   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098   -1.5984   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    2.5748    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    0.8900    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -2.3151    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -2.7179    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -3.4074    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    1.9316   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -0.7317    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -0.0292   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -2.6514    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -2.3223   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  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  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79240

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
83
17
89
80
7
51
55
85
53
64
41
66
40
35
9
92
31
50
34
94
87
42
49
91
8
5
28
22
86
43
13
3
18
70
54
32
97
29
77
74
19
2
15
95
6
96
39
38
90
48
84
52
23
81
73
44
62
78
58
59
45
20
46
47
30
24
14
37
56
33
76
71
69
93
27
67
60
98
79
99
4
68
26
100
61
75
36
25
72
12
88
21
63
10
82
11
57
65

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
4 0.14
6 0.28
7 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001358800000053

>  <PUBCHEM_MMFF94_ENERGY>
34.3947

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408319964945461292
14115302 16 18335708208562766509
14251711 518 18341317972643379863
14251745 187 18263922322619083731
15775835 57 17968942959465151983
16945 1 18267307521727121480
18619055 16 18191579766096216685
19766037 51 18339652242734118279
20201158 50 18412539899231261527
20523700 14 18334289860021616341
20645476 183 17897161325940324111
20711983 138 18060699481378442745
20871999 31 18334850602757648933
21634736 98 18411144615081560342
221490 88 18337962276467206818
22721475 48 18412826897593800663
22802520 49 18410575127792353483
23402539 116 16660642930335228276
23559900 14 18269549460839285554
2748010 2 18196358432630379633
2871803 45 18263074573674733015
3312278 4 18412546500506266168
4416823 128 18339082717381055907
58051976 378 18338514248331589900
81228 2 17414717566476086520
8809292 202 18408888420967997266

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.56
2.47
0.88
0.26
0.56
-0.01
1.81
-1.11
1.01
0.37
0.13
-0.14
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.931

>  <PUBCHEM_SHAPE_VOLUME>
155.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
