2943
  -OEChem-10091909163D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.5876    2.7025    0.1845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    2.7037    0.1835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -2.7036    0.1836 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5875   -2.7025    0.1840 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -0.0001   -1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.0002   -1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -0.0012    1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    0.0010    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -0.0005    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.0005    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    1.2077    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.2083    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.2082    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -1.2077    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -0.0011    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    0.0010    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.0008   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -0.0007   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212    0.0016   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985    0.9009   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -0.8992   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.9009   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    0.8994   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -0.0013   -2.2854 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>
00000B7F00000001

> <PUBCHEM_MMFF94_ENERGY>
59.2128

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336550520648199686
10693767 8 18130494246053648519
10756046 5 18121782995540267004
10967382 1 18410572889940091563
11132069 177 18410849997235807570
11206711 2 18410010992380732621
11680986 33 18124877012697507993
12553582 1 18411141333177829009
13140716 1 18266459995371471417
13221675 6 18410857663488764650
13380535 76 18410284813683679587
13538477 17 18186800322632260042
13583140 156 16805327720725521385
13760787 19 16950281823204150538
14115302 16 18260552259360873236
14576447 43 18200575000226550079
14790565 3 18266481878241420016
14911166 2 18410574002331320598
14993402 34 18410856563934756935
15848700 24 18201716258524882180
16752209 62 18337665321874564497
16945 1 18410855464423129290
18186145 218 18339361967110883769
193761 8 17762338015729942720
19591789 44 18193570088275113011
20510252 161 18272091552559542368
20645476 183 17531535389964689954
20871999 31 18340498785362936116
21029758 11 18343581850015858176
21501502 16 18122624946537496712
21637258 2 15697709329229973566
22182313 1 18050567640262377675
22713019 99 18272930539897085791
2334 1 17978227493210947793
23402539 116 18272370832749545972
23419403 2 16526032938007100274
23493267 7 17312821580686596353
23558518 356 17974288716353931339
23559900 14 18341904034807026252
25147074 1 18122344571072414027
2748010 2 18122626329516966081
296302 2 15936414433143780804
3060560 45 18341883104371310694
4072396 5 18190437429328498634
58051976 378 18410862057846827246
74978 22 18338517567934562400

> <PUBCHEM_SHAPE_MULTIPOLES>
354.43
7.16
2.8
1.02
0
0
-0.17
0
-2.63
0
0.4
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.778

> <PUBCHEM_SHAPE_VOLUME>
212.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$