3637
 OpenBabel05082101303D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.1600    1.1829    0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -1.1478    0.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -2.2546   -0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    2.0343   -0.6521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    0.2492    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -0.8932   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    0.0641    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721    1.5131    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -0.7610   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.6338    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -2.1199   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.4989   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    2.4252    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -1.6361   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503   -3.0498   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245    2.6127    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    0.5948   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    1.6587    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    2.6086   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    2.6814   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3637

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.51
10 -0.15
11 0.16
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.36
2 -0.31
20 0.36
3 -0.31
4 -0.71
7 0.41
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00000E3500000003

>  <PUBCHEM_MMFF94_ENERGY>
52.0334

>  <PUBCHEM_FEATURE_SELFOVERLAP>
32.015

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17822564035982879685
12524768 44 18335138635875022561
12696612 119 18195247711106176163
13380535 76 18410568513511023562
14648413 74 18192152598927817201
16945 1 18194964041612199747
17990270 104 18195244404118696683
193761 8 18411136943737453299
19973954 147 18339361834241087209
21040471 1 18340481282932951994
21501502 16 18340767057498941019
22802520 49 17983884408001446420
2334 1 18411697729216832779
23552423 10 18337952286083028575
241688 4 17258498846852870723
2748010 2 18411138052002188767
5084963 1 18130500812941747747
66348 1 17404018124251819507
7364860 26 18272087137290489286

>  <PUBCHEM_SHAPE_MULTIPOLES>
227.03
3.48
2.42
0.64
0.46
0.33
-0.01
-1.23
-0.17
-0.92
-0.19
-0.04
-0.08
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
493.866

>  <PUBCHEM_SHAPE_VOLUME>
122.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
