23736052
  -OEChem-04242420343D

 22 23  0     0  0  0  0  0  0999 V2000
    4.4766   -1.9582   -0.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    3.2298   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -2.3972    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736    0.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    1.0681   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -1.0980   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748    0.5909   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -0.1146    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -0.4608    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -1.2069    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321    1.2683    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.7503   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.5803    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.0581   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546    0.5552   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -0.7239   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -1.5080    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    2.0675    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    1.3487    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    0.8762   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705    2.0699   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6606   -1.4319   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23736052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
6
13
10
8
15
2
9
14
7
5
3
12
4
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.14
10 0.54
11 -0.15
12 0.15
13 0.14
14 0.27
15 -0.15
16 0.37
17 0.15
18 0.15
19 0.4
2 -0.14
20 0.15
21 0.27
22 0.15
3 -0.57
4 -0.58
5 0.3
6 -0.57
7 -0.71
8 0.01
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 donor
4 4 5 6 14 cation
5 5 6 7 14 16 rings
6 8 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
016A2EF400000001

> <PUBCHEM_MMFF94_ENERGY>
25.5863

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.485

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335416876757424005
11471102 20 18410292506175211332
11615757 297 18130794468603887561
13167823 11 18341891918129602439
13862211 1 18337390414747342418
13955234 65 18411419557302133880
14251717 144 18411138034827730658
14415576 193 18409732893163706117
15196674 1 18410855486299022119
15442244 35 18196374719135790705
15536298 74 18413107277127101421
17834072 33 18341890827381781303
18186145 218 17821722836673368051
19050596 39 18413108364233803811
200 152 18201718440478836971
20645477 56 18040995086875148485
20645477 70 18411982455262558910
21065198 57 18408886239572594467
21267235 1 18411990130659266979
21452121 103 18340477959129801896
21709351 56 18412255121419348055
221490 88 18336554914009873106
2255824 54 18410856572962677830
23402655 69 18413671318181622605
23557571 272 17167855349267718693
23558518 356 17682677677350182090
23559900 14 18411132524210473939
29717793 49 18060134324086053701
3060560 45 18343588434564453950
3071541 37 18335426819986529012
3286 77 18333730191613152196
4214541 1 18410573938576925249
42630746 31 18341610456085006416
474 4 18263925604011404072
5104073 3 18409451410055718235
633830 44 18187358852890143363
7364860 26 18412545427117941476
77779 3 18410857681174860521
8272917 22 18413395332083296102
9709674 26 18336270132235522019
9999458 23 18334575759141903862

> <PUBCHEM_SHAPE_MULTIPOLES>
307.22
10.11
2.53
0.59
12.16
1.12
0
-0.76
0.01
-3.87
0
-0.09
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.818

> <PUBCHEM_SHAPE_VOLUME>
176.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$