7714
 OpenBabel05082101303D

 33 33  0  0  1  0  0  0  0  0999 V2000
    1.2319    0.4008    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    2.6077    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -0.8537    0.1653 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1710   -1.8856   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925   -2.1986   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -0.5409   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556   -0.9395    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342    0.8622    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.2627    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -0.0497    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.4221    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    0.6244   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    1.8133   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -1.1684    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -1.5209   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541   -2.8115   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.9436   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -2.6478    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854   -0.5338   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -1.2513   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -0.2281    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.4706   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -1.6806    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -2.0389    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    1.4303   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.8666    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523    0.6804    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313   -0.3724    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965   -0.0975   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    0.9951   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072    1.5013   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227    2.5682    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    2.2819   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7714

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
64
74
8
96
17
56
84
38
93
2
75
12
83
30
46
94
51
6
41
73
5
87
98
15
55
62
24
92
25
90
99
7
21
18
69
60
4
77
23
42
79
27
97
14
95
72
9
40
66
31
88
13
86
20
91
37
29
49
65
3
43
57
39
101
28
85
50
81
45
26
89
33
68
16
52
76
11
78
47
59
10
35
80
44
48
70
34
32
61
67
58
71
54
36
82
53
19
22
63

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00001E2200000040

>  <PUBCHEM_MMFF94_ENERGY>
10.7551

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409168839704188115
11615756 256 18335428980070333157
122479 349 18333732429270182963
12654215 9 18411421674599736430
13618510 140 18412829092338043137
13922767 16 18411416198405696746
14026960 21 18120102924983617451
15279308 100 18339085994309052230
17041 50 18341343214324115734
17834072 32 18408888472708071405
18186145 218 18201732768094240395
18219364 16 18337967735270218891
20233049 118 18334299751616181028
20281475 54 9655581837403850991
20606313 2 18340767027091512471
20621476 13 18341604953953150617
21249577 43 18408323267965248509
21524375 3 18269839885573383659
21639500 275 18343012285959954903
231179 274 18335140873241851395
23402655 69 18202001001808012413
25 1 18410009905685226967
3060560 45 18059574633454160694
3524813 1 18188203187731782421
6430166 295 18408882958101522826
8050 44 18411136965676039353

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.71
2.47
0.79
5.95
0.46
0.01
4.2
0.62
-0.32
0.09
0.34
-0.07
0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.76

>  <PUBCHEM_SHAPE_VOLUME>
157.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
