9782
 OpenBabel05082101303D

 57 60  0  0  1  0  0  0  0  0999 V2000
    1.3557    0.0545    1.3216 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -0.0993    2.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    2.0964   -1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005   -0.0532   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.6423   -0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.0110    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    0.1497   -0.0835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9514   -1.0784    0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4056   -0.9644   -0.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1670    0.2919   -0.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1368   -0.3181    0.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8667   -2.2496   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    1.3745    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -1.8590    0.4437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2875    1.5774   -0.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6170    0.4201   -0.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2290   -2.2488   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    0.3976   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -2.1392   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.9178   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    0.4833    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.3617   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    0.7199   -2.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    1.5636    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   -1.0426    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    1.9748    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    1.4457    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.1296    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -1.1682    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.8592   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -2.3697   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -3.1957    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    1.2595    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    2.3000    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -2.3690    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    2.3499    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -3.1003   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.4756    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526   -0.2115   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    1.4376   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    0.1642   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -2.0860   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -3.0556   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -1.8458   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -3.4223   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313   -2.3231    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    0.0993   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.7654   -2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    0.5357   -2.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.8195    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    2.5637   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    2.8852   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603   -2.0076    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    2.2571    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2779    2.3371    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087    2.3081    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    2.5241   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 50  1  0  0  0  0
  3 15  1  0  0  0  0
  3 52  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 57  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  6  0  0  0
 10  1  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11  2  1  1  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  1  0  0  0
 15 36  1  1  0  0  0
 16 20  1  0  0  0  0
 16 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9782

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.34
11 0.34
15 0.28
16 0.28
19 0.14
2 -0.68
20 -0.28
21 0.45
24 -0.29
25 -0.14
26 0.34
27 -0.14
28 0.54
3 -0.68
4 -0.57
5 -0.68
50 0.4
51 0.15
52 0.4
53 0.15
56 0.15
57 0.4
6 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
5 7 8 11 12 14 rings
6 16 20 24 25 27 28 rings
6 7 8 9 10 13 15 rings
6 9 10 16 17 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
0000263600000002

>  <PUBCHEM_MMFF94_ENERGY>
111.8523

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.997

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18342748390289765463
11132069 177 18410581686091337318
11370993 70 18342459218367773914
12107183 9 17977097959909752250
12236239 1 17894629283467880096
12403260 363 18264766730305971311
12403814 3 17822010921704902983
12422481 6 18337103467733792298
12553582 1 18265356034273640429
12633257 1 17167866382706385706
13140716 1 18267021833144867816
13224815 77 18272938240678625278
13583140 156 17561075929996735739
13675066 3 18335147478975210858
14178342 30 18410578417579027118
14787075 74 17487337289948671082
14790565 3 18049732007975151012
15196674 1 18413392055044666374
15238133 3 16805609114235042653
15375358 24 18341614797737702063
15788980 27 17603864520176728428
16945 1 18271821085557156534
17349148 13 18261394481189092270
17980427 23 18186803621251598436
1813 80 17167584869428274230
19141452 34 18409731776762229471
200 152 17988639740131478639
20511986 3 18339063978006103355
20691752 17 17676209065238038494
20715895 44 18193837046563017389
21033648 29 18263373490729891041
21267235 1 18339091448680550463
21421861 104 17968933060024958434
21452121 103 18343018848844257850
21859007 373 17607234368913928477
22182313 1 18190177880307501332
22393880 68 18272103681357100382
23402539 116 18335132116030394610
23557571 272 18342466958304997462
23559900 14 18129104412006162550
2838139 119 14979668940912793114
296302 2 16487256577805910518
335352 9 18339647711322042782
34797466 226 16630252492724404489
34934 24 18341047437032501675
350125 39 18270683190007161667
3633792 109 18200308798232547777
3680242 22 18263364698699611154
392239 28 17989209295406712346
4340502 62 17988925578430692170
5104073 3 18341056237262489723
59755656 215 18270687463816307942
633830 44 17168438128573370550
9709674 26 18271534086994319855

>  <PUBCHEM_SHAPE_MULTIPOLES>
539.61
10.94
2.5
1.33
3.19
0.32
0.19
-0.9
-3.17
-1.54
0.38
0.5
-0.27
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1175.167

>  <PUBCHEM_SHAPE_VOLUME>
294.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
