54678504
 OpenBabel05082101323D

 38 41  0  0  1  0  0  0  0  0999 V2000
   -1.6691   -0.2884    1.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227    0.9584   -2.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488    0.0854    2.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.9428   -0.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4991    2.2057    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    2.5401    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.1825   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    1.4165    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    0.0552    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    0.5461   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -1.4728   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -1.0044    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    0.5610   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    0.1046    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.1402   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -2.5137   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -2.2812   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.2743    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    0.1312   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -0.6911    1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0431   -0.2839   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363   -0.6949    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857    1.2169   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    2.1410    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    3.0496   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120    3.4814    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.6841   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797    1.6103    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.4156    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.6826   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -0.8347    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -3.5045   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -3.0906   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    0.4444   -2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    1.2575   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700   -1.0100    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.2860   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914   -1.0164    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54678504

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
10 -0.12
11 -0.15
12 -0.15
13 0.05
14 0.71
15 0.03
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
36 0.15
37 0.15
38 0.15
4 0.28
7 -0.14
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
6 1 10 13 14 15 18 rings
6 15 18 19 20 21 22 rings
6 4 5 6 7 8 9 rings
6 7 9 11 12 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
034253E800000003

>  <PUBCHEM_MMFF94_ENERGY>
67.2025

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.494

>  <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18340769342232119155
11582403 64 16529118344172158012
11595378 159 16271932584061157475
12107183 9 17698177153390177659
12236239 1 17275107249400729876
12363563 72 18264779753158879358
12592029 89 18341891939419536620
12596602 18 16917061196131103499
12670546 56 17775847913001549881
13533116 47 18272934942518216931
13544592 145 18041000635366083795
13544653 18 18339083696227209870
13583140 156 17773875479546434681
14289901 80 18272931643883126265
14341114 328 16988843882086579038
14386348 63 18040156214377530103
14863182 85 16558755598536069046
15375462 189 17346876741053102947
15635459 17 18261111859456321522
15848702 151 18410295796146481929
15961568 22 16878228683511948948
16752209 62 15864067667827407037
16945 1 18343298172168882332
17138139 8 17128425904413002415
17349148 13 17846785095789609331
17818456 19 17200815301643165345
1813 80 17773611429373363590
18222031 100 18201721696375550134
19078846 21 16415481549471155985
19141452 34 18261398884005746707
19862831 5 14345803737814335687
200 152 18273213075572417291
20511986 3 17346021316964784177
20600515 1 16588583244194910501
20645477 70 18409163324797355502
20715895 44 17199684969873723401
21033650 10 16299518145623088292
21065201 7 17095237025621421569
21120745 212 15452564849881024900
23557571 272 17603867823101706677
23559900 14 17313109657070018230
3286 77 18408327665784685556
3323516 105 18259984855463289443
4340502 62 18130510858991760683
4409770 3 15322847057584118942
474 4 17486760046661236976
495365 180 18196650915925210168
4990 188 17894628154165735811
5281201 14 18334295361896120261
77492 1 17274823570958103452
8272917 22 18272097114193679892
9709674 26 18114466768207903955

>  <PUBCHEM_SHAPE_MULTIPOLES>
435.14
9.68
2.09
1.5
6.61
0.07
0.04
2.93
0.35
-3.63
-0.27
1.25
-0.07
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
971.261

>  <PUBCHEM_SHAPE_VOLUME>
227.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
