124218
  -OEChem-04192418243D

 19 21  0     0  0  0  0  0  0999 V2000
    0.3060    2.5675   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    0.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    0.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -1.5954    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -1.3794   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -1.5857   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.5096    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    1.3407    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -0.8629    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.8704    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    1.1955   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.3228   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    0.5301    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -0.9307   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    1.7835   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.2799   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -0.3343   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735    1.0011    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -1.4885   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124218

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.72
11 -0.04
12 0.04
13 -0.14
14 0.38
15 0.27
16 0.15
17 0.15
18 0.15
19 0.06
2 -0.23
3 0.03
4 -0.57
5 -0.57
6 -0.66
7 -0.24
8 0.71
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0001E53A00000001

> <PUBCHEM_MMFF94_ENERGY>
31.0081

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334008385039708786
10608611 8 18411414016340965609
10967382 1 18410575110475223623
11132069 177 18411975845428904296
11471102 20 18410288125577549399
12032990 46 18411144618849149598
12382932 28 18340768152304216497
14144814 61 18411138039064565411
14325111 11 18410855455838501729
15196674 1 18410573989467536935
15536298 74 18271526485339860592
16945 1 18194401319070466535
17844478 74 17967541151159998469
193761 8 17834113426169106694
200 152 18060127770134868807
20201158 50 18410854347879565583
21267235 1 18410583876466863307
21501502 16 18265900339948239429
2334 1 18410574015311291170
23402539 116 18271794692687788606
23402655 69 18268977714729636373
23463225 33 18408885109711404430
23552423 10 18191586573840920493
23559900 14 18341892949406770694
2748010 2 18411698785609989142
3071541 158 18260546761724061260
528886 8 18411694366041227291
53812653 166 18271238421635469824
63268167 104 18410859871212633809
7364860 26 18126002904019911520
8809292 202 18260271884065017563

> <PUBCHEM_SHAPE_MULTIPOLES>
257.34
5.17
1.94
0.58
0.09
0.54
0
-0.85
0
-0.14
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.282

> <PUBCHEM_SHAPE_VOLUME>
133

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$