524975
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.4472   -2.5726   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    1.8767   -0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -0.8566   -0.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    1.2059    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.6609    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    0.3177    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    1.5282    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -0.7161    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -1.2257   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    1.0186   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.3584   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    0.2014   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -3.2890    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    2.2090    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    1.2931    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    2.2140    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -0.6701    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610    0.7946    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    2.6025    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.4313    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.1905   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -0.3712   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -0.3092   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -0.1123   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -3.1909    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   -2.9292    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -4.3460    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.3100    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    2.7405    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    2.8661    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
524975

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.08
11 0.08
13 0.28
14 0.28
19 0.15
2 -0.36
20 0.15
24 0.45
3 -0.53
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000802AF00000008

>  <PUBCHEM_MMFF94_ENERGY>
54.0823

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18408606946070037647
12138202 97 18119530087672595772
13140716 1 18410301327748017306
13380535 76 18270962478687373428
14251717 144 18412822478062027093
14897335 6 18270960270931881924
15852999 172 18269834388246983052
16945 1 18336834069751248843
18186145 218 18411989069733753909
193761 8 18123480628956927446
20645476 183 17824838968606563276
20645477 70 18272369733712555117
21499 59 18338231678079982005
21524375 3 18271523199384053960
22112679 90 17621327835627383291
2334 1 18267032836639921098
23388829 49 18197208148880936651
23419403 2 12555721803384399773
23552423 10 18340773624509412753
23559900 14 18055374663342572748
257057 1 17614835219533970147
2748010 2 18265071282147354878
3071541 236 18049713319880687032
6338986 31 17688015428171799939
7364860 26 18269557147854701850
7832392 63 17838909131055025313
81228 2 17617669090426848379

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.88
2.95
0.93
3.43
2.31
-0.04
-2.48
-0.55
-2.55
0.77
0.28
0.05
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.885

>  <PUBCHEM_SHAPE_VOLUME>
159.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
