62580
 OpenBabel05082101303D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.8869    0.0474   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    1.2012    0.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -1.1883   -0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    1.6505    0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -0.7009   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    0.4271    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.5940    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    1.0649    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.7705   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    1.2258    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.9636   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.5783   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.4860   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4362   -1.2573    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971   -0.3039   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    0.0659    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.4716   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.5812    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.7723   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    2.3020    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -1.6077   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -2.6529   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -1.5624    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921   -2.1311    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307   -0.5069    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632    0.4504   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460   -1.1732   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635    0.1191   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    0.0195    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.2082   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62580

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
35
12
29
41
37
38
48
10
54
30
8
5
50
17
26
51
1
49
3
9
36
22
39
7
55
11
25
24
4
6
28
52
13
57
18
23
44
43
46
56
33
47
20
53
27
31
15
45
19
14
42
32
34
40
21
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.66
16 0.56
2 -0.36
20 0.15
21 0.15
22 0.15
3 -0.36
4 -0.57
5 0.06
6 -0.14
7 0.08
8 0.42
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 14 15 hydrophobe
5 2 3 7 9 16 rings
6 6 7 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000F4740000000C

>  <PUBCHEM_MMFF94_ENERGY>
33.4432

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.602

>  <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 10737286861519702340
11471102 20 18411697694957327748
11615757 297 17704356575973016625
11806522 49 18411136939410480268
12032990 46 18410015424691620568
12107183 9 17550392830456061513
12236239 1 17418093234913732045
13167823 11 18412542098186010255
13862211 1 18413384324462268742
14123238 8 17917711318200639039
1420 363 18335708251543970723
14252887 29 17632303345790666382
14386348 63 18187367644952098443
15196674 1 18412262805041980508
15375358 24 18260830401754419123
17834072 33 18201995547305002653
17834074 16 18408605872523593739
200 152 18202278113667512965
20261772 1 18131349747598427983
20279233 1 18113622283258947643
20645477 70 18271240521690017278
21079973 296 18186525431613560883
21267235 1 18341338837478127942
221490 88 18263369259796448131
22485316 2 17967530160264815547
22646028 1 18131348618295906709
23402539 116 15285355128558374471
23402655 69 18341890766787989469
23557571 272 17822285748025111269
23559900 14 18260264170039639432
26918003 58 18334856130280149859
2871803 45 18334290946606267303
29717793 49 17917990551436731613
33824 294 18409165493977827842
4214541 1 18411418371896759125
474229 33 18411418436057511494
4990 188 17989214720224616012
5104073 3 18340486673032597728
542803 24 13767923512274061855
7495541 125 16701730665646351899
77779 3 18412265012708015605
9709674 26 18339368474192377311

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
11.36
1.5
0.76
5.33
0.01
0.07
1.5
-0.31
-0.11
0.1
0.73
0.14
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
646.636

>  <PUBCHEM_SHAPE_VOLUME>
172.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
