61696
 OpenBabel05082101303D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -1.2303    0.9481   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799   -0.3299    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    1.0785    0.0942 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5514   -0.9356   -0.8143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1484   -1.1107   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    0.2979    0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5045    0.5195   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    0.5132    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.8347    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    2.5892    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -2.2633    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -1.4415   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.3439    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    0.6255   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -1.6678   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    0.2502    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    0.8654   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    0.7162   -2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.3935    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    1.1553    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -0.7937   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.6657    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    3.0670   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    2.9670   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    2.9157    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -3.1773    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.0158    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -2.4920    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -2.3001   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993   -1.7836   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -0.6500   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.9617   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987    1.4047   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -0.2888   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  1  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61696

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F10000000004

>  <PUBCHEM_MMFF94_ENERGY>
67.6995

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341046337541739064
11680611 10 17898276453890042130
12423570 1 10139276746643080940
12491281 212 17203894084350446714
12654215 9 18263636273570930333
13172582 1 18342461425964990433
13380536 243 18040723545450742838
14993402 34 18342738494600557230
15775835 57 18412260657706038749
16945 1 18131636668593273420
20511035 2 18056190521732139384
21501502 16 18125158496385186470
22344851 262 17846207886934986782
230 275 18201721781557263312
241688 4 17839200523152972136
2748010 2 17910121535663689812
3060560 45 18058720296176800821
5084963 1 18337123288474931299
568465 68 18114186310827147978
63268167 104 18342174470646907297

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.95
2.07
1.16
2.72
0.22
0.11
0.64
-0.09
-0.62
-0.18
0.1
-0.21
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
581.157

>  <PUBCHEM_SHAPE_VOLUME>
161.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
