22188
  -OEChem-10201909243D

 27 27  0     0  0  0  0  0  0999 V2000
    2.8410   -1.9784   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -2.2169    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    2.3500    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    0.0502    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    1.6184   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -0.2452   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -1.7647   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    0.3634    1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    0.3587   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -1.0341    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.4059    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    0.6251   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.6642   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    1.1319   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -2.2650    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339   -1.9434   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -2.2659   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    1.4549    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.0631    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    0.0155    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.0489   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    0.0172   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    1.4507   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    2.5807   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    1.7488    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    1.7483   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    0.3374   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22188

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.62
11 0.69
12 -0.03
13 0.15
14 0.14
2 -0.57
24 0.37
3 -0.57
4 -0.42
5 -0.54
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 5 donor
4 6 7 8 9 hydrophobe
6 4 5 10 11 12 13 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>
000056AC00000001

> <PUBCHEM_MMFF94_ENERGY>
57.9799

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410574006710709634
11132069 177 18339917220984070632
11206711 2 18120656833798629486
11471102 20 18409725132621863541
12382932 28 18339924917201364400
12423570 1 17629765565363532863
12524768 44 18412267220236913742
12932764 1 17822293452811434714
13140716 1 18410577270933873482
13380535 21 18337686307496268266
13380535 76 18338510949975826954
14617773 55 17917714543652701745
15219456 202 18260266326382169261
15775835 57 18272378571990495416
16945 1 18410856594274061892
17844478 74 17822584870990551665
193761 8 18194683653198911424
20201158 50 18336259136712516606
21501502 16 18269273474134446768
2334 1 18338797926325758246
23402655 69 18339905057995430557
23419403 2 16389784742806389680
23463225 33 18409450276026225570
23552423 10 18333734602423343030
23559900 14 17838338481117188814
25 1 17538548925730598037
2748010 2 18410294739321140278
5084963 1 18059282154776239002
528886 8 18412260666269567113
53812653 166 18270399520001521512
63268167 104 18412542128239998027
7364860 26 18343302540214023222

> <PUBCHEM_SHAPE_MULTIPOLES>
268.28
4.75
2.3
0.84
1.48
0.26
0
0.13
0.01
0.59
0
-0.64
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.955

> <PUBCHEM_SHAPE_VOLUME>
157

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$