118292
 OpenBabel05082101313D

 40 40  0  0  0  0  0  0  0  0999 V2000
    2.2501    0.2680    0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114    0.6431   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -0.1747   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    1.2720    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -1.2795    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    1.6859   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -0.6952    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    0.5386   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    2.2855   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    1.4175    1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -2.0391    1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -2.3328   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -0.5952   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -1.7299   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    0.1882    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.5475   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -0.0843   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    2.1070   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    2.4524    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -0.4106    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -1.4291    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.3821    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.0650   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836    3.2952   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    2.4675    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.8592    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    1.1012    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -2.6682    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -1.3556    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -2.7110    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398   -1.8786   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -3.1078   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -2.8917   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -2.1007   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -2.3719   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    0.9635    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -0.7444    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    0.6480   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -0.1710   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    1.5133   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
118292

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
20
16
7
10
15
18
1
11
6
3
12
9
4
13
19
8
5
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
13 -0.06
14 -0.3
15 0.28
2 -0.57
3 0.14
34 0.15
35 0.15
6 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_CONFORMER_ID>
0001CE1400000014

>  <PUBCHEM_MMFF94_ENERGY>
79.9303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17603866689098328923
10948715 1 17240478070485693921
10967382 1 18410854330562338534
11132069 177 18412256272797708472
12138202 97 18408319999205005535
12423570 1 7818944931312428611
12491281 212 17417259706131144049
12524768 44 18342463603640237334
13024252 1 17530688740003914075
13027679 85 18128264573810764033
13140716 1 18196092372254287016
13380535 76 18409446956079997654
14617773 55 17630050347290741609
14817 1 12217368750845233210
14993402 34 18408603651761822780
15775835 57 17240480290841335196
16945 1 18342736329678726345
18186145 218 18190462653713521997
193761 8 17978505665626956461
19868273 325 18339924943171693046
20201158 50 18342454837585333070
20511035 2 18124307474248313260
20588541 1 18342172271591957698
20645476 183 17676210181903031818
21501502 16 17985557641271009366
2334 1 17835520796826407368
23402539 116 18341034247298523790
23419403 2 15838430514021924947
23493267 7 18114188531594349634
23557571 272 17986117520744736004
23559900 14 18413387649336447152
2748010 2 18267591203889637439
3060560 45 18056450925863027679
3286 77 16915641610666057786
353137 74 18265329512903536457
5084963 1 17981323391848480258
528886 8 18261103067521051545
537710 114 18411983541973628773

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.82
2.4
1.24
2.31
0.35
-0.34
-0.67
1.56
-0.54
-0.01
-0.07
0.03
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
639.229

>  <PUBCHEM_SHAPE_VOLUME>
187.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
