54680692
 OpenBabel05082101323D

 37 39  0  0  1  0  0  0  0  0999 V2000
   -1.5178    1.5463    0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -2.3205   -0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    1.6005    1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -0.9467    0.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3813   -2.4126    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -0.4005    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -0.0497    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -1.0497   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -0.4223   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -3.0742    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    0.9800    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    0.1080    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    0.6171   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.8628    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -1.0480   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604    0.9326    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    1.4417   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    1.5315    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.5994   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -0.3921   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913    0.8964   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -0.9486    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -2.4913   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -3.0233    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -2.6488   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -4.1423    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -2.9791    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -0.4018    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    0.4989   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -2.0566   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415    1.0558    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    1.9562   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    2.5351    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    2.2404   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920   -0.8908   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -2.3416   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501    1.4018   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  1  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  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
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54680692

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
8
7
9
12
5
3
6
4
1
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
11 0.71
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.15
4 0.28
6 -0.12
7 -0.14
8 0.05
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 2 donor
1 3 acceptor
6 1 6 8 9 11 14 rings
6 7 12 13 16 17 19 rings
6 9 14 15 18 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
03425C7400000008

>  <PUBCHEM_MMFF94_ENERGY>
76.15

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272653437202714249
10759866 29 18410856546792142431
11370993 70 18261110815684134766
11640471 11 18042134309253370756
12236239 1 18334571361031868080
12251169 10 8718831989629057497
12293681 160 18200605803663405784
12403814 3 17894625963959456901
12633257 1 13840827841887528828
12788726 201 17560526084395171793
13009979 54 17984140353534820458
13583140 156 16515686683929459969
13675066 3 13406791125264371753
14115302 16 18410572920258063606
14181834 199 18264214604097793606
14790565 3 17986686865789326529
15196674 1 18270674265191766555
15420108 30 17116077985380120384
16945 1 18341618164960465851
17349148 13 18261106349060494000
1813 80 17826219697808996202
18186145 218 17531248297165332219
19784866 34 18337672017897260600
19784866 9 18335415764276394626
19862831 5 18272943712656669580
20612939 158 18335137536173718215
20645476 183 18410293644452626655
20715895 44 17832131737424342773
20871999 31 17846509140046438017
21033648 144 17459184260534003492
22950370 63 10231770989229759524
23366157 5 18117280259286426802
23402539 116 18202559596902069924
23557571 272 17203613687568912824
23559900 14 18128809746989707002
25147074 1 18128263285167211427
2748010 2 17695054896612533483
3004659 81 18268988696064271319
312423 11 18199197199976022355
394222 165 18186796980952726946
4340502 62 17458068162148653675
474 4 17967816063247274282
4990 188 17346599685655781509
5104073 3 18341327782939184099
537710 114 18342173349882054249
59755656 215 18201163170475749406
6034566 193 17244448579010000444
633830 44 17896036551594397139
67856867 119 18338506465892703306
7364860 26 18339924793064381770
90316 7 9222964650902165631
9981440 41 18262799704552799170

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
9.1
2.44
1.22
3.94
1.73
-0.08
-3.27
-2.44
-1.66
0
-0.46
-0.49
-1.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
910.25

>  <PUBCHEM_SHAPE_VOLUME>
222

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
