69527075
  -OEChem-04182412273D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.5973   -2.1825   -1.5240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -1.5294    0.4837 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    3.0910   -0.8820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -0.1720    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.5968    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.2416    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    0.1824    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -0.8212   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    0.9227    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    0.6299   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400   -0.3757   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    1.3683    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    0.7192    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    0.1488   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -1.1704    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.9614    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    1.9887   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.6290    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.2033   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    1.4419    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841   -0.8701   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    2.2200    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524    1.0661    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    0.7884   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -1.5671    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -2.9974    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  3  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  3  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69527075

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
8
5
3
7
1
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.07
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 0.48
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.56
4 0.03
5 -0.18
6 0.34
7 -0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 6 10 14 15 16 rings
6 4 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0424E62300000002

> <PUBCHEM_MMFF94_ENERGY>
46.4972

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272647957003552255
10616163 171 18201718496134726671
11471102 20 18260268542843737344
12107183 9 17620195334477042115
12236239 1 18343018878386744059
12553582 1 18116424852546762914
12916754 54 18333730243326878263
13134695 92 18040992926194985284
13167823 11 18413387648492720671
13583140 156 18113342981741371803
14115302 16 17989205936457469211
15442244 35 18338237050941540464
15669948 3 17989202698563908959
17492 89 18341614853647098135
18186145 218 17313098674453578731
19050596 39 18413670222896312427
19422 9 18341330075924192135
200 152 18342171168117763019
20645477 70 18187081711414609034
21033648 29 16805593785523215077
21486144 27 17603585274330281391
2255824 54 18335142011988368530
22646028 1 18343298154350722691
23402539 116 17703780385131436541
23402655 69 18411700989228957238
23557571 272 16773525386306036256
23558518 356 17390515439074977842
23559900 14 17275108310521292254
23598288 3 18057890328249518559
23598291 2 18341045315154945798
3082319 5 18342457075294981851
312423 11 18340777038813247279
4214541 1 18342174449536100139
474 4 18188490314721910816
5104073 3 18410575106201297867
53777708 50 18340206413621490175
573450 72 18131344181447328291
58051976 100 18410857676584806247
633830 44 17894346700537280705
67856867 119 18269546299089435952
7615 1 18342734160746537725
84936 182 18126005112044792400
9709674 26 18410862070189130923
9971528 1 18410572860629707424
9981440 41 17689428712914795424

> <PUBCHEM_SHAPE_MULTIPOLES>
341.76
9.92
2.32
1.03
1.72
0.67
0.13
0.08
-0.22
-1.26
0.7
0.46
-0.05
-2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.884

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$