5257909
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.2246    1.9248   -0.1624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -1.8203    0.0484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0922    1.3940    0.2502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -1.0764   -0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    0.1035    0.8815 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2692    0.0605   -1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -0.4969   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532    0.8882   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -1.3167   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -0.7513   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    1.4536    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.6338    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -0.8368    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -0.1598    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -2.3955   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    2.5343    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.8128    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -0.2649    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  CHG  1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
5257909

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
14
4
15
3
16
12
9
6
5
10
2
8
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 0.18
13 0.17
14 0.91
15 0.15
16 0.15
2 -0.18
3 -0.18
4 -0.36
5 -0.9
6 -0.9
7 0.08
8 0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 14 anion
6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00503AB50000000D

>  <PUBCHEM_MMFF94_ENERGY>
43.4491

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409729543099647898
10219947 1 18413953888222032335
10608611 8 18336540538738489564
10980938 120 18412260666354047422
11132069 177 18340198695755007432
11471102 20 18410569591410469999
12032990 46 18337393734213165102
12346645 6 18272091612841655678
13140716 1 18050848024697664656
13296908 3 18259988184157895947
14144814 61 18412829083558048651
14576447 43 17914035745540291823
14993402 34 17775562082795865997
15196674 1 18410575059268042401
15219456 202 18334289855547411236
15442244 35 18268432339175553008
15536298 74 18343302561514507058
15775835 57 18059578030688446881
16945 1 18339358681830167404
17844478 74 17967816042015167605
18186145 218 17822291258104069979
19026448 5 17275382114264393135
200 152 17988066817047432429
20201158 50 18335137604940401291
20279233 1 17968092049234740179
20645477 70 18411974732932583334
20871998 22 18127980693995349902
21501502 16 18340208475390454000
21501925 9 18337943503291685354
23402655 69 18342728616545230149
23463225 33 18410293597165482772
23559900 14 18261107444609690858
2748010 2 18338789014748374900
449060 62 18341615953643125824
5104073 3 18410858737341222921
528886 8 18340200907594495682
53655031 270 18412828001469194992
53812653 166 18271803596640471728
63268167 104 18341614857851394187
7364860 26 18343019987268872198
8809292 202 18186810174949873987

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.11
7.18
1.89
0.78
1.78
0.24
0.01
-0.47
-0.82
-1.43
0.01
0.43
-0.02
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.706

>  <PUBCHEM_SHAPE_VOLUME>
164.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
