2943
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.5744   -2.7035   -0.1954 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -2.7035    0.1954 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    2.7027   -0.1960 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    2.7026    0.1963 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    0.0006    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    0.0008   -0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -0.0001   -1.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.0003    1.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -0.0004   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -0.0004    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -1.2084   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -1.2084    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.2075   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    1.2075    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -0.0003   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -0.0004    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.0020    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    0.0021   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    0.9022    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -0.8979    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    0.0027    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    0.0029   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    0.9024   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769   -0.8978   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2943

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.09
11 0.18
12 0.18
13 0.18
14 0.18
15 0.63
16 0.63
17 0.28
18 0.28
2 -0.18
3 -0.18
4 -0.18
5 -0.43
6 -0.43
7 -0.57
8 -0.57
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 acceptor
1 8 acceptor
6 9 10 11 12 13 14 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>
00000B7F00000002

>  <PUBCHEM_MMFF94_ENERGY>
59.2161

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18338530684765184481
10967382 1 18410578383197994759
11132069 177 18410856577120560010
11206711 2 18337398140781299205
11401426 45 18412818092974160429
12011746 2 18411132524569065972
12236239 1 17704356555194453611
124424 183 17821725044144088049
12553582 1 18338531784276448493
13140716 1 18266745868405242544
13221675 6 18410579482715066146
13380535 76 18410854360617164130
13538477 17 18187088407568842398
13583140 156 17240484753359971713
13862211 1 18410567388082074242
14115302 16 18114466737953092646
14178342 30 18196932163078672064
14289901 80 15769775762273932482
14576447 43 18201141248767615287
14787075 74 17774993639700988808
14790565 3 18266486289162315812
14911166 2 18410295821678928599
15209294 21 17845945013124155377
16752209 62 18336263444559680024
16945 1 18410582785539440646
18186145 218 18339933717494538045
200 152 18201147794028508221
20510252 161 18200312117741270576
20645476 183 17460050671639229974
20739085 24 17906484063409733625
21029758 11 18343014493188594864
21501502 16 18122629344657880193
22182313 1 18193563259229035581
2334 1 17978797040234135557
23402539 116 18341319042005236517
23493267 7 17312820472695842697
23558518 356 18045510707345496331
23559900 14 18270697454110458420
2748010 2 18050857907074072801
34934 24 18410847767847470634
350125 39 18049169061730523731
352729 6 18339092603926272870
4072396 5 18263065674354529946
57005193 9 18409722963188839567
59755656 215 18338235956358337670
69090 78 17775280573496528574
7364860 26 18128255584813751262
74978 22 18265336281634630437
81228 2 18269570367970118136

>  <PUBCHEM_SHAPE_MULTIPOLES>
354.43
7.27
2.8
0.94
0
0
0
-0.01
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
710.711

>  <PUBCHEM_SHAPE_VOLUME>
212.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
