68467066
  -OEChem-05062414063D

 23 24  0     1  0  0  0  0  0999 V2000
   -3.9621   -1.0887    0.2558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.7096    0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.5532   -0.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -0.6352    0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0849   -0.2205    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.8759   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    1.0747   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.6005    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -0.9076    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -1.7117   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    1.7292   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -0.2674    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    1.0397   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -0.7555    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -2.0844    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -2.7485    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    2.4722   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -1.9139    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -1.5840   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.6142   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -0.8717   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    2.7363   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    1.5293   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68467066

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
11 -0.15
12 0.18
13 -0.15
17 0.37
18 0.15
2 -0.57
22 0.15
23 0.15
3 -0.55
4 0.2
5 -0.14
7 0.12
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0414B97A00000002

> <PUBCHEM_MMFF94_ENERGY>
31.1692

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.461

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18202281407395817034
12423570 1 14938870045249922940
12524768 44 18338796697943564413
13380535 76 18335980973198062202
14115302 16 16298389097399988955
14252887 29 18338248153796095251
15219456 202 18341611473422452478
161256 15 18410582755532802343
16945 1 18335691801602845312
17990270 104 18411135796980827998
19973954 147 18337388227880475289
20201158 50 18334855047742799395
20588541 1 18336549429425923651
20645477 70 18271801286106478143
20871998 22 18408893931880270035
21501502 16 18337673001318047424
22802520 49 18196657280818251047
2334 1 18336262353832964361
23402539 116 18189319316371579459
23419403 2 14360613038960319105
23552423 10 18114465552484083347
23559900 14 17546157507873125714
2748010 2 18336260124750244981
7364860 26 18343585161366733776

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
4.86
1.94
0.93
2.42
0.06
-0.23
1.06
0.3
-0.33
-0.4
-0.31
0.28
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.878

> <PUBCHEM_SHAPE_VOLUME>
148.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$