31225
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.0471    0.7402    0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    0.4964   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    0.9414    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    0.3501   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    0.1105    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    1.1907   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.0226    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.2388    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.6446   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -1.5686    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.3664   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399   -0.7350   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -1.2753   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    1.0349   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    1.9595    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.0329    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -0.9062    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    2.2661   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -1.7179    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669   -0.7257    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    0.5700    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    1.2935   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -2.6434    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.1604   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825   -2.0760   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584   -1.7207    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.8248   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31225

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.66
12 -0.15
18 0.15
19 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 0.06
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
6 4 6 7 9 10 12 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>
000079F90000002D

>  <PUBCHEM_MMFF94_ENERGY>
33.43

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 17821447980135765483
11806522 49 18411702088650849312
11987891 38 18411703196815948971
12932764 1 17346871235000053089
13167823 11 18343021094837866527
13705890 14 18335137592097710448
14123238 8 18260830418564808663
14251717 144 18409168805381437970
14252887 29 17131843057596978694
14576447 43 18341328972070156790
15375462 189 17632291285232452571
15477762 27 18409731751124138588
18186145 218 17894631409445192513
19422 9 18272656722899778825
200 152 18413108372765638307
20201158 50 18186526475364285010
20279233 1 17458070360865804376
20281475 54 18342177713357784930
20645477 70 18335140852321169210
22169311 14 11815895673708475837
22485316 2 18412825785445190825
22646028 28 18273215283349319591
23402539 116 17385716993757409245
23402655 69 18335983082016396469
23557571 272 17603301536148561829
2871803 45 18186796976594318931
3268164 11 16443335477928158063
53428517 58 18334857237917553432
581208 293 18408605855654707616
602551 16 15482378858917260854
69090 78 18260548948020559955
77779 3 18410576171638120321

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.62
1.35
0.84
5.83
0.31
-0.05
2.59
-0.98
-0.61
-0.05
0.53
-0.07
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.324

>  <PUBCHEM_SHAPE_VOLUME>
150.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
