2803
  -OEChem-04262417563D

 23 24  0     0  0  0  0  0  0999 V2000
   -0.6943   -2.7291   -0.4532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    2.7304   -0.4526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    0.0005   -0.9266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.0020   -0.9263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    0.0018    1.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -0.0026   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.0018    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.0019   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.0004   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -1.2083   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    1.2077   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -1.2098    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    1.2060    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071   -0.0027    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    0.8873   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737   -0.8979   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -0.8837    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.8908    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -0.0013   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    0.0017   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -2.1428    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    2.1377    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -0.0039    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2803

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 0.18
12 -0.15
13 -0.15
14 -0.15
19 0.4
2 -0.18
20 0.4
21 0.15
22 0.15
23 0.15
3 -0.82
4 -0.55
5 -0.7
6 0.37
7 0.25
8 0.55
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00000AF300000001

> <PUBCHEM_MMFF94_ENERGY>
52.8333

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.417

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413390925647407713
12251169 10 18341328989265655328
12382932 28 18409731755102672827
13024252 1 15574711387737584013
13581323 91 18408039611081640002
15076042 46 18188766120051283298
15309172 13 18411143510932060747
15375462 189 17822295720559214600
15669948 3 18337111275641510046
15775835 57 18411419475244210819
16945 1 18410855460439372285
17846911 113 18340765953639838801
19049666 15 17843692058238326678
19422 9 17894634751240946202
200 152 15864064386329922760
20510252 161 18271529706159410849
20645464 45 17918274255248208823
20871998 184 18410858754679392327
21486144 27 17275096254368744448
21650355 55 18337381738184761265
22445834 79 17822286855857440058
23402539 116 18272079526846006471
23419403 2 16837075131572905829
23559900 14 18271532992415690142
23598294 1 18407755928359831776
27216 239 17057777866990607306
2748010 2 17976839596779535445
3250762 1 17689441481899298007
43471831 8 18335703793431747267
465052 167 17969804045307161867
5706482 22 18339069394297428315
75552 356 18411139164351154651
77492 1 17676212381036810444
81228 2 18055053609128716991
90316 7 18261107444040407317

> <PUBCHEM_SHAPE_MULTIPOLES>
276.91
5.85
2.25
1
4.08
0
0.15
0
1.5
-1.63
-0.51
0.52
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.48

> <PUBCHEM_SHAPE_VOLUME>
160.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$