4493257
  -OEChem-05241311013D

 27 28  0     0  0  0  0  0  0999 V2000
    0.7965    2.8473   -0.7936 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -2.2755    0.8798 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    2.8167    0.5144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    0.0849   -1.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.2617    0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -3.3333   -0.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    0.1067   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    0.1470   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    0.1483    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.2062    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    0.0280   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    0.2268    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247    0.0489   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -1.0234   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    1.3753   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5461    0.1707    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.9131    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    1.3783    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -2.3015   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    0.0245   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218    0.2694    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -0.0496   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.3065    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917   -0.0112   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2536   -0.4015    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -0.2788    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048    1.2017    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 19  3  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4493257

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.07
15 0.18
16 0.14
17 0.49
18 0.49
19 0.48
2 -0.18
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.18
4 -0.6
5 -0.62
6 -0.56
7 0.1
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00448FC900000002

> <PUBCHEM_MMFF94_ENERGY>
64.5998

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18194679504566906872
10498660 4 14404636342191480859
11471102 22 18334009476098551756
11582403 64 16018524922145438116
11640471 11 17703799110845871337
12236239 1 17775283876104735397
12390115 104 17762060235233072428
12553582 1 18267302032537748086
12644460 14 18335132107930882400
13134695 92 18259980449111622060
13140716 1 18410572915879265498
13583140 156 16517902221788354580
14178342 30 17906997823519477552
14252887 29 17967532380467774896
14341114 328 17917999395185928331
14739800 52 16916203603443023440
14790565 3 17973729365974364820
15309172 13 18409726304762819996
15342168 16 18267027334903366317
15527383 91 18338240362202888128
16752209 62 14129331923720487257
1813 80 18057052307194603262
18186145 218 18342457062357352180
19049666 15 17751068116440889693
19050596 39 17988922258632072955
20157964 124 18341050732121717821
204376 136 18339360893427043028
20510252 161 17115779472162592416
20645477 70 18262783104224443079
20715895 44 17555183446128072329
20739085 24 18335992986464506956
21065201 7 16443058362147956513
21503847 285 18059869341282852636
21756936 100 17914898879580150968
2255824 54 18411708694136477420
23184049 59 18410288103823215918
23557571 272 16950280681054001821
23559900 14 16877938291955848502
2838139 119 14834404814451264512
3472631 163 16272206410044336745
4340502 62 18341061795852003475
4409770 3 15823290844513636919
474 4 18343584066112974769
5104073 3 18409457981629987729
633830 44 18060425737037013925
77492 1 17774713233991435821
81228 2 17611189256172173036
8272917 22 18341902861574007477

> <PUBCHEM_SHAPE_MULTIPOLES>
381.68
8.82
2.91
1.21
8.36
0.38
0.05
-0.94
3.46
-4.48
-0.24
0.96
-0.04
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.761

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$