68465964
  -OEChem-04252400403D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.6632    2.9517    0.0029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -0.6742   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -2.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.1069   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    0.3405   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -0.3216   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.3235    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    1.6813   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.7530   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.7548    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    2.0015   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -0.9696    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -0.3244    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.9854    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -1.4203    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -0.1576   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -0.1609    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -0.9202   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.9236    2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    3.0368    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -1.3054    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    1.2261    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68465964

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.38
14 -0.15
15 0.48
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 -0.56
5 0.31
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0414B52C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.9212

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 15864075377051344487
11137873 295 18335417946172593239
11578080 2 17487869320733794161
12236239 1 17703796980494522155
12553582 1 18341056237658063070
13140716 1 18196088842413869704
13296908 3 18334573551122434071
13296909 8 16917066599315694995
14178342 30 17839450429909099842
14576447 43 18056469788737178607
15219456 202 17968090997052090205
15375462 189 17988085602844027528
16945 1 18266741474733228836
1813 80 18129117657737577054
18186145 218 17603296047095746679
19049666 15 17968082127992207117
200 152 18201430394276061919
20279233 1 17749664207379588315
20361792 2 18341891891837260471
204376 136 17906730659231865960
20645477 70 18336253626443958623
20871998 22 18411699864089885520
21296965 67 18411134706243686184
21501502 16 18338805511559834316
2255824 54 18198627833489140764
23114952 82 17822012068208379484
23526113 38 18041831926212352201
23559900 14 17240755186450452810
2748010 2 18339631236355223548
474 4 17555162915255774552
54173680 148 18122626042192312304
6049 1 17821728368580748021
6992083 37 17988928877113242743
77492 1 17703516605034694533
81228 2 18190170205122477712

> <PUBCHEM_SHAPE_MULTIPOLES>
300.6
6.46
2.39
1.01
0.07
1.39
0
-4.44
0
-1.95
0
1.02
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.176

> <PUBCHEM_SHAPE_VOLUME>
163.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$