61202
 OpenBabel05082101303D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.9312    1.7983    0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.5793    0.4079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9186    0.7998   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    0.1446   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -0.4715   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -0.0404   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -1.5944    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -1.2818    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    1.0349   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -1.4528    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    0.8639   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.3800    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -0.1506    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    1.5932   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    1.1759    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -0.7946   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    0.8928   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125   -0.2393   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -0.7983   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -1.2617    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -2.4256    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -1.9894    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995   -2.1222    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    2.0073   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    2.4746    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -2.4210    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    1.6991   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525   -0.5130    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  1  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  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 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61202

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
3
18
4
20
19
25
2
26
14
8
5
9
6
7
13
16
27
10
15
17
21
23
11
24
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
2 0.28
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
4 0.14
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 7 hydrophobe
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000EF1200000003

>  <PUBCHEM_MMFF94_ENERGY>
23.096

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18272932696155362584
10219947 1 17203612583878219340
10465860 250 18341888555159237920
10608611 8 18411414037821180804
10751810 167 18260839172008857910
11769659 78 18334010596979637926
12032990 46 18410579487036283879
12186901 62 17386001715919209031
124424 183 18343579612152806477
12897270 3 8142095264001562912
12932764 1 18059856237347980788
13296908 3 18343018904530899210
14144814 61 18410573985235899258
14325111 11 18408604772737458060
15219456 202 18341893034372537412
15653759 3 18410292536007977825
17804303 29 18409735053637582111
17834069 15 18409730651290809455
17834074 16 18334577944963882530
17841504 4 18200591513674052984
18511873 20 18410856529611967840
190213 19 17022904561939423670
19422 9 17968100810973220806
200 152 17561073735859239383
20201158 50 18343304734388488710
20281407 28 18334861640385651842
20645464 45 18273224084101156815
20645477 70 18343862208427406494
22485316 2 18334855022073170286
23402539 116 18201994422688241941
23463225 33 18335139769704314270
23559900 14 18411415073741261696
369184 2 18201155563608294933
7364860 26 18118129301469744212
8030462 33 14129325291541811812

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.66
1.62
0.83
2.27
0.19
0
1.68
-0.21
0.14
-0.29
0.18
-0.1
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.766

>  <PUBCHEM_SHAPE_VOLUME>
142.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
