6294
  -OEChem-05042401413D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.5915   -3.3294    0.2498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -3.5072    0.0616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0199    2.1154    0.1703 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887    2.3168    0.3449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.1068   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -0.3054   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.2284   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -2.4107    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    0.4539   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -0.4408   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.3160    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.7229    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    1.2026   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.3550   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    0.4326    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    1.5187    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.1921    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    1.3347    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -1.4522   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -2.2019    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.4729   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -1.1916   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -0.8727    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    0.8780    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    1.7898   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.2023   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.4189    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    2.2746    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6294

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.18
2 -0.29
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.18
4 -0.18
5 0.29
6 -0.14
7 -0.14
8 0.58
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 9 11 13 15 17 rings
6 7 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000189600000001

> <PUBCHEM_MMFF94_ENERGY>
52.49

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17968370144320108962
10465860 228 18266177232068088767
10498660 4 18060138721690219361
11640471 11 18260827133067970564
12173636 292 18338515373253779606
12633257 1 15791741822732827385
12788726 201 17758128368091659830
12892183 10 16081358614359180572
13140716 1 18334575707207092658
13583140 156 16950557839551740841
13764800 53 18340216292067227227
13955234 65 18120384155289675907
13965767 371 18113893823686548740
14123255 52 18410577275128496649
14787075 74 18201437047433429129
15342168 16 18334298643472817005
15775835 57 18341611494918764713
16752209 62 18120083146527818118
16945 1 18341050830162147535
1741750 31 18337673126220200072
1813 80 17477774480866849110
18186145 218 18337954485032340559
18222031 100 8214133032866513873
19765921 60 18271804588719563451
19784866 34 18340768152842689257
20157964 124 18118677713755492581
204376 136 18407759244037699721
20510252 161 18124036985945833826
20600515 1 17262186003278464394
20645476 183 18337388339428110820
20671657 1 18266464208840396590
21524375 3 18271806795916113046
21713013 43 14404892639748434317
21731228 192 18186522120003761082
21731516 1 9799690393860018495
2255824 54 18122910819893612415
23184049 59 17894624838429975380
23402539 116 18126559248534814262
23419403 2 16912842529219417387
23557571 272 18054515982802996116
23558518 356 18187931745709400506
23559900 14 17130985343790256342
283562 15 18120650490143281443
305870 269 18338234864639532974
3091708 16 9337085152945110667
3472631 163 18201719557065638029
394222 165 18125722292906270595
4028521 119 17917994979300489657
4340502 62 18261681377116020793
474 4 18337670815322177073
59755656 520 18408885152618957662
633830 44 18343018856874887277
6443956 14 17689997830097971826
6992083 37 17823132487931793236
7364860 26 18126001555394775839
7808743 9 18337674234322535512
81228 2 17904500832017075954
84936 182 18199746951273364632
9981440 41 18340198682785943970

> <PUBCHEM_SHAPE_MULTIPOLES>
377.91
8.01
3.44
1.13
0.44
3.67
0.12
-8.77
-0.33
-0.51
-0.53
0.21
-0.2
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
769.432

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$