41690
 OpenBabel05082101303D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.7348    0.2219   -1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    0.1661    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -0.3955    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.9584    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    1.2218   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    0.7231    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -1.2277   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.1625   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129    1.3957   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    0.1018   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    1.2026    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -1.3352   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    0.0463   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    0.6625    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -1.0636    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -1.9001    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -0.6870    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.1870    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    0.9878   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    1.5669    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.3223    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -2.2390    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -0.8139   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -1.5018   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -1.9695   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    1.7044    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    2.2005   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.0851   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    0.0960   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.6710   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    1.9475    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -1.8068    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -1.9330   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
41690

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
12 0.06
13 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 4 5 8 9 10 rings
6 3 6 7 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000A2DA00000007

>  <PUBCHEM_MMFF94_ENERGY>
29.5435

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 11025803054986791451
11031198 65 17312824865977621610
11206711 2 18060421279029661353
12491281 212 18187654569735866453
12696612 119 9079117743779213226
12897270 3 18341615983169807216
12932764 1 17822018617890853291
13296908 3 15123790660657946184
13571099 52 17241038924563717992
13764800 53 15213310715769887653
14993402 34 18410294670743835070
15219459 52 18337670806685023010
15775835 57 17821444664220520733
16945 1 18342175553052616571
18186145 218 18260828185461370149
20201158 50 17489584567140935022
20281407 28 15410900660320545581
20361792 2 15698002954727348705
20645464 45 14706926254482842345
20645476 183 18334287669668027047
20653085 51 18113056021748538993
20711985 344 16773252698805805849
21947302 44 16660361467826544912
22802520 49 18272372022376248571
230 275 14779534695499080830
23419403 2 14255164689994591776
23552423 10 18411416202484639691
23557571 272 17914882364992846875
23559900 14 17417529091434494010
25 1 17531251612653049400
2748010 2 16322860133077792715
369184 2 9151175316136446499
5084963 1 18271803480290992443
549884 4 18186238424576561068
63268167 104 18186522094265729176
74978 22 18407762534082933698
8030462 33 17988648492741714106

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.22
1.49
1.3
0.78
0.01
0.17
-0.16
-2.4
-0.23
-0.07
0
-0.06
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
529.984

>  <PUBCHEM_SHAPE_VOLUME>
149.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
