7179
 OpenBabel05082101303D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -6.1865   -1.9492    0.4124 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -2.5604   -0.1334 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    1.7490    0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.2418    1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    1.1292   -1.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    2.4860   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838    0.3445   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.5239    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    0.1599   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.7113    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.1541    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -0.6173   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -0.5540   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -0.2424    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -0.8682    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -1.5711   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7263   -1.0680    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -1.3836   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    1.1046   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    1.5183    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940    0.5580   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    1.5970    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.0259    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.7791   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789   -0.7016   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767   -0.0831    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -1.2659    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -2.4557   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 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>
7179

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
32
28
3
25
34
30
2
6
17
14
16
8
12
19
11
10
5
33
20
7
22
15
4
21
13
31
26
18
23
27
9
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
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
19 0.63
2 -0.18
20 0.63
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 -0.15
4 -0.15
5 -0.57
6 -0.57
7 0.09
8 0.09
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
00001C0B00000020

>  <PUBCHEM_MMFF94_ENERGY>
76.5651

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 8358253743853340630
11128504 68 14490472002019695935
11595378 159 16056891220850151587
11796584 16 18040987432372943411
12363563 72 18334020475351612748
12403259 118 12535330333787020091
12596602 18 16343699975612029763
12633257 1 15267053765929930315
12892183 10 17060343989395457448
13103583 49 17275108322936890715
13402501 40 18335423473595575923
13533116 47 18271527619232163777
13544653 18 18343018878592563208
13583140 156 15913035457325702433
13685833 64 18334860554286680739
13955234 65 18125720338084773248
14123256 34 18410864247711065870
1420 369 18343023289302378202
14251751 18 18334858368021973223
14252887 29 18412821404599875528
14341114 328 15626220247265505162
14386348 63 18333730234299178283
14528608 73 11025792128837955939
146900 427 17345747624891073960
14848178 5 18409445886227017618
14849402 71 16486392413928812914
15188451 53 16343123814977152687
15238133 3 13182733771591745082
15352361 1 18410013217189479554
15375462 189 17489864955770481704
15537594 2 18130227163306000910
17870717 6 17530683191301858319
1813 80 18342189859478221804
18186145 218 7925912586388864628
193927 3 18260555536600228939
19784866 240 18409453583182562033
19862831 5 14562530682410173069
200 152 18342734113538898649
20028762 73 18060696191360661470
20374829 77 18040710368633340715
20388580 30 18260271875401203932
20403669 9 18334014999294976603
20432913 95 18272652363370829819
20645477 70 18261108638030369889
20871999 31 16370443354427474133
21033650 10 16516245107235706324
21267235 1 18272375252708912294
212916 134 14189582940139469397
22849339 104 16153718669164251291
23227448 37 9150874088668445169
23403322 49 18333731286624207483
23557571 272 17530954826023613493
23559900 14 17967247632762947109
270888 7 9655566405765977394
2838139 119 8430315714721672250
2871803 45 18186516579722874130
2916195 48 10664102263968991655
3004659 81 17822010908719942854
314194 84 18271803549216340342
3421961 26 18340768242567471760
351380 3 18342176652617335942
4028521 119 8502653709772596486
4259306 186 18334011657915791758
46194498 28 17531809189644698941
465052 167 18341056301850321095
474 4 8790884086093158823
5104073 3 17988074479569665546
5352402 22 18272655644620491895
5718773 13 18335415717396433410
59682541 35 18271232912067986474
7808743 9 10879403133530903682
7970288 3 18411419488240674650
9709674 26 17896884455321373275

>  <PUBCHEM_SHAPE_MULTIPOLES>
391.85
13.24
2.24
1.2
2.57
0.18
-0.04
11.74
1.09
-1.59
-0.07
0.69
-0.09
0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
830.103

>  <PUBCHEM_SHAPE_VOLUME>
220

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
