61361
 OpenBabel05082101303D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -0.2768    1.6734   -0.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    2.7734    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.3516   -1.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6784   -0.2434   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -0.3591   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -0.1943    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    0.4946    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.7627    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    1.7887    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -1.6609   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.1086    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -0.6842    1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -2.0826    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -1.2031    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.4551   -2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   -1.2746   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.3389   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -0.7676    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    0.8383    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.8081   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -0.2088   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -2.3424   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.7909    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161    0.3531    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -1.2535    2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946   -1.0976    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -3.1006   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -1.5489    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  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  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61361

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.15
11 -0.15
13 -0.15
14 -0.15
2 -0.57
22 0.15
23 0.15
27 0.15
28 0.15
3 0.42
5 -0.14
7 0.09
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
5 1 3 5 7 9 rings
6 5 7 10 11 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EFB100000004

>  <PUBCHEM_MMFF94_ENERGY>
26.3812

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.387

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18202004287310158042
11471102 22 18338504318013292675
12202030 40 17530954796317050847
12251169 10 18271803562159381335
12400797 292 12685103608899988211
12423570 1 11680721572324203884
14817 1 9930089496523093317
15501101 241 18333730255847724975
16752209 62 15430576404563818599
16945 1 18269534174275043788
17357990 137 17202774824790117017
17844478 74 18199456672072567750
20231682 184 12247393445925637875
20379382 53 18339075011840416557
20559304 39 18200329796005664353
21061003 4 18340754971149863622
21524375 3 17482831564550404917
230 275 14045474327537418995
23382010 3 11603123680917095207
2748010 2 17983545569552416964
31174 14 18335702805810055123
3797600 57 17055013772337237083
568465 68 18261384533818338939
576247 118 18337398127748450662
81228 2 17835230152084191284

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.05
2.15
1.44
5.68
1.01
0.01
-2.87
-2.87
-1.34
-0.26
0.55
-0.07
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
585.635

>  <PUBCHEM_SHAPE_VOLUME>
156.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
