43495
  -OEChem-03232318043D

 21 23  0     0  0  0  0  0  0999 V2000
    2.7648   -2.7998    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -2.7999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    2.4947    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534    2.4946   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0808   -0.5825   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -0.5825    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.6590   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.6785   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    1.6429    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.1123   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.1123    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    1.2371    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    1.2372   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.1169   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.1170    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    2.6957    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    2.6956    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43495

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.14
12 -0.15
13 -0.15
14 0.18
15 0.18
16 0.18
17 0.18
18 0.18
19 0.18
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
5 7 8 9 10 11 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 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>
0000A9E700000001

> <PUBCHEM_MMFF94_ENERGY>
39.3423

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16249128387417452647
10608611 8 18410854364911904068
10616163 171 18412263964620431695
10967382 1 18410856563956024775
11471102 20 18411134770784298692
12107183 9 17906452125842886795
12390115 104 18200331943700958673
12500047 106 18411132507220495557
13140716 1 18335981973888259138
14178342 30 18337095865361869832
14866123 147 16830946019831192578
15042514 8 18265618865504876419
15196674 1 18410856559640244293
15442244 35 18267303131948707090
15536298 74 18413671335678002748
16945 1 18410575084663195846
17492 89 18410855434691615883
1813 80 17095809824108971878
18186145 218 17822291228149964823
200 152 18060135435860123081
20510252 161 18198346345263414697
20645477 56 18261393295926130069
20645477 70 18273500061366838966
21065198 57 18410575072020867640
21267235 1 18410582781244798151
21421861 104 17606956197083241770
21501502 16 18410571794718143174
221490 88 18337961176918837778
23366157 5 18113901537927515674
23402539 116 18342731932407539215
23557571 272 18272940418132001484
23558518 356 18114749355275234778
23559900 14 18270397175266103098
2748010 2 18410577283691628887
335352 9 18194401082810309943
34934 24 18410569569930430058
350125 39 18410295804441381065
3545911 37 18410576188474955270
4214541 1 18410856538286519233
474 4 17676774291888227764
5104073 3 18409449180466882481
543358 83 18339647720333794672
58051976 100 18411138030464250406
69090 78 18411697686583826807
7364860 26 18412826867908980606
77779 3 18410857659151586244
7832392 63 18410854343658431836
8809292 202 18334297612353611755
9709674 26 18412549786119798727
9981440 41 18264484173556756344

> <PUBCHEM_SHAPE_MULTIPOLES>
396.36
9.73
3
0.62
0
0.45
0
-1.7
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.83

> <PUBCHEM_SHAPE_VOLUME>
231.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$