10241
  -OEChem-04252408293D

 22 24  0     0  0  0  0  0  0999 V2000
    0.0000   -2.7579    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5466   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    1.7058    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    1.7058   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.9998   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    1.3906    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.0523   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    2.7427    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    2.7427   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -2.0309   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -2.0309    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    2.1918    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044   -0.1608   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043   -0.1607    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10241

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
4 0.09
5 0.09
6 0.4
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
5 2 3 4 5 6 rings
6 2 4 7 9 11 13 rings
6 3 5 8 10 12 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0000280100000001

> <PUBCHEM_MMFF94_ENERGY>
49.9385

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.466

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852165888797924
10967382 1 18410575071783451783
11132069 177 18412257333200975968
11471102 20 18338793412636630349
12491281 212 18338809939254151592
13140716 1 18410575041724202769
13380535 76 18410572885645351459
13897977 150 18410008802100047989
14144814 61 18410011039635629952
14325111 11 18410855464433970912
14614273 12 18260822649396517821
15196674 1 18410856559639938980
15309172 13 18410864264932451179
15442244 35 18194964041606782216
15536298 74 18343582928352758052
15775835 57 18410579482709843364
16945 1 18410855455838612163
18186145 218 18343308037154977180
200 152 18130494289387643645
20510252 161 18272092742049023561
20645476 183 17896055389009922598
20871998 184 18055923331479409127
21267235 1 18410583885051334758
21501502 16 18410854369206514093
2334 1 18410575119033613637
23402539 116 18270107028206719980
23402655 69 18269541759873441805
23463225 33 18263078838539964370
23559900 14 18343590617035340830
25 1 18264488395124531189
2748010 2 18409732867367314197
335352 9 18050567343920209972
43471831 8 18335135371436620971
5104073 3 18410575084679099049
528886 8 18410851049202069201
53812653 166 18341890775383224816
54173680 148 18120657100039654858
69090 78 18343015631412547815
7364860 26 18125159338072565799
81228 2 17834102426863584315
8809292 202 18260555523631249459

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.25
2.16
0.61
0
0.6
0
-1.32
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.393

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$