69268590
  -OEChem-05042421153D

 30 32  0     0  0  0  0  0  0999 V2000
    4.3265   -3.2577   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    2.9269    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    2.2242    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    0.6217   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -0.0576    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    0.9835    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.5837   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    2.0709    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862   -1.3761    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.0119   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -1.6295   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -0.5737   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326    0.0352   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    0.8415   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -1.3536    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382    0.2590   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290   -1.9362    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -1.1299    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    3.1110    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -2.1886    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    1.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.0700   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.7834   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451    1.6362   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    1.9251   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -2.0333    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3245    0.8866   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -3.0176    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5542   -1.5836    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  3  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69268590

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
8
7
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.15
11 -0.05
12 0.18
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
4 -0.6
5 0.03
6 0.12
7 -0.01
8 0.62
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
5 3 5 6 7 8 rings
6 14 15 16 17 18 19 rings
6 5 6 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0420F46E00000001

> <PUBCHEM_MMFF94_ENERGY>
65.0217

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18197781218236893039
11405975 8 18341617040359483905
12107183 9 17981614771162421769
12236239 1 17846501451991388897
12596602 18 17131834317032927314
13073987 5 18342178864910245297
13167823 11 18411980286784096167
13533116 47 18340486772529131131
13544653 18 18334301937453834586
13911852 28 18340200774282308687
13955234 65 18270118066457793992
14252887 29 17917720093188142078
14341114 176 18411706499904002649
14576447 43 18411703205537596518
14790565 3 17688875658650679364
14866123 147 17764029069235535825
15042514 8 17907296551274152018
15196674 1 18410573985431370275
15250474 111 18128526249178586295
15352361 1 18410573963782304587
15442244 35 18412266112414997705
15885798 251 18409166576024470400
17492 89 18338799047845349275
17844677 252 18410863170090765521
17857418 61 18341608244124277007
1813 80 17458346333688917220
200 152 18201720682546613593
20281475 54 18410578344802005272
20645477 70 18407759235569292210
21065198 57 18338797922579007889
21250096 35 18342738511595842409
21267235 1 18411990160428450606
21279426 13 18262795138965328061
21478907 32 18265614273614605064
221357 26 18335133203131789933
221490 88 18263369259859881627
2215653 11 18409158910140739727
22224240 67 18128805521474838344
22950370 63 18410296886756997199
23559900 14 18411129277911621289
239999 70 18202291320744826102
2871803 45 18187645765274423314
3004659 81 18114464474911937858
314194 84 18341331175504579943
335352 9 18338517426992095141
33824 294 18410291441392652106
3421961 26 18412542115655802536
4073 2 18114749342596243347
4214541 1 18410573981542448453
46194498 28 17530965834187687157
465052 167 18272938198098464670
5104073 3 18272088262339774177
5281201 14 17821726139324033653
54040823 5 18342744035335254582
7164475 11 18261959535940863236
77779 3 18410012173944670437
7970288 3 18193554454995653810
8863177 126 17969519258678720043
960060 61 18041007236688645942
9709674 26 18190463946984481419
9971528 1 18334855047537421797
9981440 41 17329424459653845273

> <PUBCHEM_SHAPE_MULTIPOLES>
377.05
12.47
2.8
0.61
10
0.36
0
6.7
0
-2.55
0
-0.01
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.793

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$