23086936
  -OEChem-04252416493D

 18 18  0     1  0  0  0  0  0999 V2000
    4.0122   -0.5688   -0.0545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -0.5834   -0.8136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -1.4317    0.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    0.6648    0.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3280    0.3766    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    1.1890   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    1.0893    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    0.7982    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -0.1828    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.8386   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.5127    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    1.4575    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.4388   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318    2.0832   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.4513   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.8543    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    1.3428    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.6142   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23086936

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.16
11 0.36
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.56
4 0.34
5 0.17
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
6 2 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0160475800000001

> <PUBCHEM_MMFF94_ENERGY>
20.0331

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17418091005778239092
10857977 72 18411134766352109953
11543360 7 17676784118973562350
11769659 78 17822003173557904018
12032990 46 18059866030290322422
12138202 97 17969488334691947189
124424 183 18267854013175778470
12716758 59 18041835087297706337
12932741 1 18337659867429589837
12932764 1 17530680978887350784
15219456 202 18412538846800906193
16945 1 17561078099161039292
17844478 74 18341898501839518553
18534176 82 18261103029035190189
19026448 4 18187079538540387004
19026448 5 17240765052011248756
20201158 50 18343303639171782555
20281407 28 18334582368890856963
20715346 28 18341035402455017136
21061003 4 18131636689989151257
2748010 2 17701522129733842636
29004967 10 18060140916227895392
5084963 1 18335704961366848433

> <PUBCHEM_SHAPE_MULTIPOLES>
218.28
5.51
1.26
1.08
1.7
0.02
0.17
1.56
-0.29
-0.47
-0.11
-0.48
-0.12
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.521

> <PUBCHEM_SHAPE_VOLUME>
127.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$