43616260
  -OEChem-06192423213D

 23 23  0     0  0  0  0  0  0999 V2000
    3.3017    1.7278   -0.0016 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -1.3344   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    0.6887    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -0.5504    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.2753    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.8100    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -1.4978    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.2228    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -1.0850    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -0.9961   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    0.7156   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    0.1336   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -2.5609   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    2.2861    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -1.8773    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -0.7942   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -0.4703    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -2.0686    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.6980    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    1.7969    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8585    0.7439   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906   -0.9429   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43616260

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 0.14
11 0.62
12 -0.14
13 -0.3
14 0.15
15 0.15
16 0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
3 -0.55
4 -0.14
5 0.12
6 0.19
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 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>
0299880400000001

> <PUBCHEM_MMFF94_ENERGY>
32.6566

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407762538224920149
10608611 8 18335698330291044181
11471102 20 18410853261110304524
12032990 46 18340209583702986982
12346645 6 18412826893372745020
12932764 1 17313372422879147139
13380535 76 18411982451405577735
13922767 16 18341609308959395464
14144814 61 18412266103993640865
14251717 144 18412543193423737271
14252887 29 17988086590897781326
14325111 11 18410575131918353121
14415576 193 18409171004098810053
14911166 2 18410020909976930462
15196674 1 18411418453263650467
15219456 202 18334582381627961867
15442244 35 18124598570099343225
15536298 74 18342738533260595824
15775835 57 18342459287182085805
16945 1 18338798897336111010
17834072 33 18272365408575038319
18175812 5 18261112988779421919
18186145 218 17967808357896688215
18522853 276 18343580716017482392
200 152 18131346393487016523
20201158 50 18409731720722101747
20279233 1 18113061532265433043
20645477 70 18413108342316187231
20871998 22 18127131862439198294
21267235 1 18411991230181366307
23402539 116 17989198214908221645
23402655 69 18341607084599093325
23557571 272 16950563225772845055
2748010 2 18265624358503829566
449060 62 18411984680271746440
5104073 3 18410856585847515667
69090 78 18411415116533003959
77779 3 18410576193271017483
8809292 202 18259710007758448715

> <PUBCHEM_SHAPE_MULTIPOLES>
249.41
8.09
1.5
0.59
6.35
0.07
0
0.02
0.01
-1.02
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.651

> <PUBCHEM_SHAPE_VOLUME>
142.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
