143030619
  -OEChem-12282221453D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.2044   -0.8784   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    1.8141    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -1.3026   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -0.9235    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -0.0225    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494    1.3832   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841    0.4576   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -2.7894    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    1.3236    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -0.4885   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    0.9412    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -1.9874   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    2.4487   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -3.1211    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -3.2881    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -3.1220   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    2.0826   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -0.7279   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.2765    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -1.3803    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    1.5461   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    0.1020   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    1.5444    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
143030619

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
11 0.16
12 0.14
13 0.14
14 0.15
15 0.15
19 0.15
2 -0.62
4 0.31
5 0.17
6 -0.15
7 -0.14
8 -0.15
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0886795B00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1213

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.33

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338798901182691910
11132069 177 18412820279096715840
11471102 20 18266172838712430821
12932764 1 17313370249746962716
13380535 21 18193849351549089052
13380535 76 18413388713481027911
14325111 11 18410856585531243937
14911166 2 18411421683115798764
14993402 34 18409729530188294196
15309172 13 18411146800961249795
15775835 57 18259988145392186472
16945 1 18410575089084718212
18511873 20 18334857216701127826
193761 8 18050287273450688613
19973954 147 18193839481618991980
20201158 50 18343585114169429966
20510252 161 18129097831936819840
20511035 2 18128532863295670772
20588541 1 18340772554909484350
20645476 183 17895777182350460326
20871998 184 18128824229424133511
21501502 16 18266177425394462116
2334 1 18122626320932312548
23402539 116 18272077271449917388
23402655 69 18196357144989835693
23463225 33 18263079929514528490
23552423 10 18044656648851217924
23559900 14 18342459245292605540
25 1 18118674431898993597
2748010 2 18195245748290180710
366044 4 18410011005418296827
528886 8 18411132507067462961
53812653 166 18413103935732196664
54173680 148 18265616661379402090
69090 78 18341888597729232591
7364860 26 17981043016236223983
74978 22 18338234980777710292
81228 2 17975685414186241387
8809292 202 18335987544703740314

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.19
2.16
0.6
0.81
1.1
0
-0.99
0
-0.49
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
558.301

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$