123767
  -OEChem-10191916553D

 29 30  0     1  0  0  0  0  0999 V2000
    0.2316   -2.3211    0.2924 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.2919   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    2.0969   -0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    0.6583    0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2295    0.1930    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    0.1911    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -0.6678    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -0.1563   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.0046   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    0.3188    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -0.9981    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.3674    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -1.2665    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    1.0990    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -0.2180    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    0.8704    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -0.7849    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.2144    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.2001    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.6760    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -1.7042    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    0.8190   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -0.8553   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    2.4357   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    2.6409    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    2.4129   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -2.2872    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    1.9147   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -0.4268    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123767

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.14
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
24 0.36
25 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.99
4 0.47
8 0.06
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 10 11 12 13 14 15 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001E37700000007

> <PUBCHEM_MMFF94_ENERGY>
40.0152

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18273492386086246418
11471102 22 18333737900973901466
12236239 1 17846500339552563841
12423570 1 17630898105131312622
12491281 212 17060072474463821410
12808571 1 17704080594080278558
12932764 1 17989480810486287664
13024252 1 17894910707195152925
13538477 17 17417805184062548895
13581323 91 16271924913180864638
14993402 34 17561361807557784165
15219456 202 17894346674567016729
15309172 13 18408608071441360922
15775835 57 17989492913371695072
16945 1 18409450280247346354
17844478 74 17822012012173006148
18175812 5 17530968007282921511
18186145 218 18341897402559804452
19422 9 17918277558035913478
200 152 18410846655471630723
20201158 50 17967249788815151307
21061003 4 18260835907649382305
21501502 16 18044090151017465888
22445834 79 18131352977244834347
23236772 104 17917710218731319899
23557571 272 16443067188036607695
23559900 14 16009022861765734698
2748010 2 18192425282407049308
276578 36 15697176049074305579
296302 2 16877949359901752508
474 4 17771331256900869024
5084963 1 18131062710675589258
528886 8 18410847793627401890
57812782 119 17167574995008348850
63268167 104 18271801349871214448
77492 1 17918274259474480953
8272917 22 18269560438374715359

> <PUBCHEM_SHAPE_MULTIPOLES>
299.71
5.25
1.71
1.3
1.12
0.33
0.26
0.09
-0.47
0.64
-0.11
-1.09
0.01
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.955

> <PUBCHEM_SHAPE_VOLUME>
168.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$