148653
  -OEChem-10101915183D

 28 29  0     0  0  0  0  0  0999 V2000
    2.9598    0.8161   -2.6848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4793   -1.8257    1.2763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    1.7421   -0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -2.6161    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -2.1559   -1.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    0.9284    0.9841 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4234   -1.0824    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    0.0939    0.5003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1249    1.3331   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -0.3947   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    0.4958    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    0.0239   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    2.2235    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    1.8049    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.8994   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.4082   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.5705    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -0.4383   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024   -0.2758    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -1.7705   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150   -0.7803    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -0.6777   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    3.2442    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    2.5291    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    0.9648    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -0.8326   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -0.5320    2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -3.5394    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
148653

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
19
15
13
16
20
12
9
7
14
10
6
4
17
5
2
3
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.09
11 0.13
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.63
21 0.18
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.17
4 -0.65
5 -0.57
6 -0.52
7 -0.52
8 0.91
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
3 4 5 20 anion
6 15 16 17 18 19 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000244AD00000001

> <PUBCHEM_MMFF94_ENERGY>
78.6506

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.817

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16845855693735096792
11370993 70 15913326909543291870
12236239 1 18113341890598301180
12346177 29 18201990049820613029
12363563 72 18127963303234697790
12403259 327 17703498922754706962
12553582 1 18260540130647477072
12633257 1 17703782622445258418
12670545 47 16988571229067490668
12788726 201 18341066141594314824
13004483 165 16555060294479186055
13140716 1 18270679886866165737
13551218 46 18267302040953628794
13862211 1 18341610452101405455
13911987 19 14997436941570408194
14022347 108 18270704011502561365
14251764 38 12894255910185865187
14386348 63 17275116019977000484
16752209 62 18336818702659372837
17349148 13 18201158840816093693
17804303 29 18273216399872141593
17977361 122 18408878534048201411
1813 80 17532377466027648742
18186145 218 14056991720001163012
19049666 15 16915674566250858780
19422 9 17967823716900452040
19784866 240 17822011956776203266
200 152 16950283971020276576
20291156 8 18334009518911126776
20600515 1 18131917048185324401
20645477 70 16515408469476478660
21713013 43 15719396143889601578
22646028 28 18187364311819931064
232386 152 18410570699923690332
23366157 5 18049440645398279157
23402539 116 18060411401090502221
23559900 14 17775017798950213396
23598291 2 17604443881506663052
2838139 119 13684639814544112683
351380 3 18041555850347376818
4340502 62 14692572135078711029
465052 167 18114196249956314937
474 4 17460613651921660692
495365 180 16056885688837413084
5104073 3 18271250520779804865
5281201 14 15430033262398140814
5385378 56 17983305824889703505
559249 180 18042960969940238472
58807428 26 18127142887688468377
5924683 9 17488724792240462383
602551 16 18273495659109593850
7970288 3 18114178631457979690

> <PUBCHEM_SHAPE_MULTIPOLES>
401.58
9.85
2.22
1.64
1.95
0.67
0.83
4.13
-2.56
-0.94
0.14
1.5
-0.08
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.935

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$