65468895
  -OEChem-04262423363D

 27 29  0     0  0  0  0  0  0999 V2000
   -1.9202    0.3773    2.7306 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    0.3920   -2.7291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    2.1261    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    0.7850    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    2.0476    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518    0.8727    0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -2.1687   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    0.1058   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    0.7411    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -0.0057    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    0.3448    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -1.2996   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4122   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -2.0268   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    0.1248    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    0.1308   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -0.3091    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.3033   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -0.5230    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    1.7973    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -1.8817   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -3.1152   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -0.4851    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576   -0.4747   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201   -0.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -3.1111    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454   -1.6798   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65468895

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.29
11 0.1
12 -0.15
13 0.1
14 -0.15
15 0.18
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 0.24
4 -0.6
5 -0.41
6 -0.41
7 -0.9
8 0.1
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 cation
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
5 3 5 6 9 10 rings
6 11 15 16 17 18 19 rings
6 8 9 10 12 13 14 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
03E6F9DF00000001

> <PUBCHEM_MMFF94_ENERGY>
71.3184

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530969042333383082
11471102 20 18410011039835946982
11582403 64 16382195041752890061
11615757 297 18343303656219633579
12236239 1 17703793630188059153
12553582 1 16200142240500726909
12670545 47 17749681769332160483
13009979 54 17488190288077085994
14386348 63 17676210177913837811
14844126 61 16174821187255924626
15219456 202 18113615685893645445
15375358 24 17603302682814963849
15375462 189 17775002418708645355
15961568 22 16081657798018589636
16752209 62 16415474914242711277
1813 80 17914629267466506414
18186145 218 18342740732331285430
19049666 15 17459742636151854145
19050596 39 17632579327330372507
19422 9 17847064367643133151
200 152 18343861104762988931
20279233 1 17603588534136521891
204376 136 18192996139274209444
20600515 1 16008749168969266333
20645477 70 18335134276483425030
21065201 7 16443342057369493379
21639500 275 18340477963086944292
22112679 90 17275096224008658561
2255824 54 18342741831974788382
23557571 272 17095240323992989421
23559900 14 16660359247397297546
23598288 3 17417529112481945549
23598291 2 17846229803852352708
312423 11 18131084700802714712
3286 77 18334862688236365863
474 4 17843671416620922888
6049 1 17822291253809077124
77492 1 17703791422675056769
9709674 26 17822014245914793787

> <PUBCHEM_SHAPE_MULTIPOLES>
368.96
8.67
1.83
1.73
0.25
0
-0.11
-0.01
-1.23
-2.66
0.32
2.77
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.852

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$