756156
  -OEChem-05092410123D

 27 29  0     0  0  0  0  0  0999 V2000
   -3.7196   -2.1455   -0.8264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4227    1.1441   -0.3177 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    0.1735    0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -1.8439    0.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -1.9727    0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    0.1303    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.3092    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747   -0.5751    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.7738    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.4834   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566    1.4798    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    1.0372   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -1.2064    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    0.2400   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    2.2032    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    1.4865   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.7572    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.5834   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    0.5893   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    1.9921    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    1.7659   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -2.2602    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -0.2274   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    3.2486    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    2.5385   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -1.4674    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365    2.1466   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
756156

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
4
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.28
4 -0.34
5 -0.34
6 0.05
7 0.05
8 0.43
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
000B89BC00000002

> <PUBCHEM_MMFF94_ENERGY>
42.5117

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334574625154421421
10411042 1 17762338420027756363
10595046 47 18411979191224440526
11089746 13 18409727396386256368
12107183 9 17761771767347218042
12236239 1 18335136479490216627
12390115 104 17845106073690407377
12403259 415 17917706946071651232
12507557 5 17530971301828994149
12596602 18 17095243631081163520
12916748 109 18410300198182037691
13073987 5 18334857229644500514
13167823 11 18411415111573573830
13583140 156 16515685584565622633
14251764 18 18259979397709609424
14528608 73 18412262852676985108
15183329 4 18340775849761317230
15196674 1 18410012122067517768
17834072 33 18412261757349450790
200 152 18060136561189176811
20281389 69 17967811652806868180
20300324 65 18272931639730447181
20645477 70 17274835606195010774
21033648 29 16226316071354500181
21267235 1 18410301323616664291
23402539 116 18413102887749549084
23402655 69 18413387631439075350
23557571 272 18059862795916029103
23559900 14 18201431527978883120
245318 6 17171820364350024804
26918003 58 11530477839610388766
2916195 48 18272363222400073336
300161 21 18408317787676409132
3004659 81 18336831893136870086
335352 9 18335986394507008502
34797466 226 17489874872807912996
351380 180 18412262839512735524
3545911 37 18411702092676895076
4073 2 18113905996209343818
4214541 1 18411981360061482173
441001 317 18413389851620844656
474 4 18040438801755960717
4990 188 18131637768247410646
5104073 3 18333730217414624578
542803 24 18410291406505347436
59755656 520 17603302665419323939
6328613 192 18115316695677438460
633830 44 18334011661931405166
77779 3 18411982455309830142
83771 10 10087638191249634026
9709674 26 18412270549058530014

> <PUBCHEM_SHAPE_MULTIPOLES>
378.92
13.13
2.16
0.72
8.68
0.14
0.04
-5.11
1.97
-1.67
-0.04
-0.17
0.06
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.856

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$