22173987
  -OEChem-10091907263D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.4573   -3.1422   -0.2628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    2.7868    0.0449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    0.3417    0.2711 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.6780   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.4342   -1.0014 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9113    2.0382    0.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   -0.1741    0.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0803   -0.4489   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.3581    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -1.5030   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    0.8692   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    1.1330   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -1.2391   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    0.0788    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.8615   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    0.3253    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -1.9553    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.0280    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114   -2.0240    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.6927   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -2.0628    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22173987

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
25
21
10
12
24
7
18
19
6
9
20
11
16
15
2
8
4
3
5
13
17
14
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 0.18
13 -0.15
14 0.18
15 0.91
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.36
5 -0.9
6 -0.9
7 0.17
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 15 anion
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0152592300000001

> <PUBCHEM_MMFF94_ENERGY>
40.612

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342457066853065036
10967382 1 18411136939631993821
11132069 177 18201716301289743953
11680986 33 17620469113178520571
12173636 292 18411976970694745661
12251169 10 18335973195270602594
12932764 1 18260260867499822124
13140716 1 17976537539644711936
13538477 17 18335131042315041810
14144814 61 18409727357071985968
14648413 74 17762903160960453779
15042514 8 18337956813042518227
15279307 12 18259983803629078546
15309172 13 18412271640048268867
15442244 35 18264201414237059050
15669948 3 18340199807967200142
15775835 57 18334579048785990080
16945 1 18339915012874930195
18186145 218 18131070407025063481
193761 8 13222712598466514263
20510252 161 18343868809744738945
20528008 55 18411415141954492165
20559304 39 18336259051303768314
20645476 183 18114190781909481319
20645477 56 18342458183697373992
20871998 184 18127699442082736039
21501502 16 18335980857249535392
21524375 3 18336825277995606243
22445834 79 17896589609737365874
2334 1 18409727326859664700
23402539 116 18271518788753139895
23463225 33 18262512576887377938
23526113 38 17699599994161456758
23557571 272 17912658091983056492
23559900 14 18201722860132150950
23598294 1 18337667649937048619
2748010 2 16679773044819513484
6333272 397 18411419475565833921
7097593 13 17898554394124700498
7364860 26 18052821342984445559
81228 2 17911502509299216235

> <PUBCHEM_SHAPE_MULTIPOLES>
296.69
6.54
2.78
0.82
0.47
0.56
-0.07
-2.52
-0.56
-0.57
0.08
0.48
0.1
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.104

> <PUBCHEM_SHAPE_VOLUME>
179.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$