254555
 OpenBabel05082101313D

 36 36  0  0  0  0  0  0  0  0999 V2000
    3.7160    0.6049    0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.6022   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -1.5228   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -1.5243    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    0.1779   -0.2169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4307    0.1642    0.2079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5474   -0.5081    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.0171    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    0.0011   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -0.5091   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -0.3706   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -0.3762    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    0.2147    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.2207   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    1.4001    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    1.4083   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    1.2457   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    1.2341    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -0.3499    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -1.5955    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -0.6676   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295    0.9776   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    0.9975    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -0.6402    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -1.5960   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -0.3521   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -0.6074    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -0.1165   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.6058   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -0.1012    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103    1.1363    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7857    2.2370   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    1.7541    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090    1.1511   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7744    2.2493    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6825    1.7531   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
254555

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.66
12 0.66
13 0.28
14 0.28
2 -0.43
3 -0.57
4 -0.57
5 0.06
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 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>
0003E25B00000007

>  <PUBCHEM_MMFF94_ENERGY>
20.9032

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15267344019799045615
11089746 13 17676200291157747973
11401426 45 17240199949767645651
117890 112 18408886221997404725
12500047 106 18412543245264310931
12616971 3 15068627110052167767
12714333 28 18202562882219735360
13140716 1 15575576784481481796
13288520 33 10664103359254094033
13533116 47 17822566102405682842
13760787 19 17989201559880766854
13760787 5 16845303717196146438
13862211 1 14764346015881575196
1420 363 11167936974575227573
14251718 22 18272930544556049783
14350574 20 9367345942276867940
14911166 2 15770055042490511488
14993402 34 15697999638943939799
15048467 5 18410573985157070176
15501527 24 15697997448516042989
16079462 125 18410845564524018496
17834072 33 17846492668714612471
17834076 25 18411418414387184373
18222031 100 14117512125664807011
187816 3 15339121251272123042
19026448 4 18410582785539732967
200 152 14908177535054194083
20645477 56 18334012796308757665
20645477 70 17846220986432577454
20681677 155 18113054939596252347
21150785 3 16630519661439625229
22485316 2 18410575084663468675
23402539 116 17968092062008865798
23402655 69 16343422796398920617
23559900 14 18408327674981515322
2916195 48 18259701220265929889
296302 2 18201723942200087279
300161 21 18410289211713840107
57003041 33 17131836460311135457

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
12.59
1.18
1.08
0.02
0
0
6.07
-0.01
0
0
0.01
-0.15
0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.183

>  <PUBCHEM_SHAPE_VOLUME>
181.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
