2801235
  -OEChem-06191316433D

 30 31  0     0  0  0  0  0  0999 V2000
    5.7850   -0.2345   -0.0049 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.4480    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    2.1405    1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    2.1129   -1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -3.4320    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    1.1382    0.0022 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7516    2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -1.1134    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    1.2064    0.0009 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    0.9785   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    0.0045    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.7918   -1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    0.7904    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521   -1.2251    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -2.2897    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -2.3988    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    0.4169   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    0.4154    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    0.2286   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -3.2640    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    0.9264   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    0.9212    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -1.3073    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -3.3659    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.2731   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    0.2700    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -4.2578    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -2.7404   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -2.7380    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2801235

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.3
11 -0.01
12 0.13
13 -0.15
14 -0.15
15 -0.15
16 0.39
17 -0.15
18 -0.15
19 -0.15
2 1.32
20 0.18
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
4 -0.65
5 -0.36
6 -0.52
7 -0.52
8 -0.62
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
6 11 13 14 18 19 20 rings
6 8 10 12 15 16 17 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>
002ABE5300000001

> <PUBCHEM_MMFF94_ENERGY>
58.2612

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17489874838827917680
10616163 171 18408323302383132594
10967382 1 18266741285981274275
11045977 3 18059570330782938744
11458722 379 18411702080050676918
11578080 2 16808408367781549959
12236239 1 17748828518676927204
12500047 106 18412822499716036106
12553582 1 17545606011789828614
12592029 89 18335711503029269579
13140716 1 18268717284855325065
13544592 145 18272661099798455814
13583140 156 14189309191577432459
14115302 16 18410017654254712812
15042514 8 18264212572715471075
16752209 62 18337666528918669163
16945 1 18410855499231383785
17093844 170 18339366266995665510
17804303 29 18340769355090393985
20028762 73 17985833872568419207
20510252 161 18271529817918017073
20600515 1 18341338859338567316
20905425 154 18342179912418418639
21634736 98 17898292959765748020
23184049 29 17834673077593075331
2334 1 17257652751592254667
23402539 116 18342171181060687476
23419403 2 17252921131923949387
23557571 272 18199192970018914920
23559900 14 18272089418535594320
23598291 2 17676773183749450108
266924 87 18049713023702699141
2748010 2 18337964389601893503
3084891 72 18342741797156191955
350125 39 17905895773038664549
43471831 8 18408882902088022251
465052 167 17679603374224965163
5265222 85 18339653347453297798
5385378 56 18268157448879371715
559249 180 18333728001412225458
59755656 215 18410851080111346455
602551 16 18411414042891121024
7364860 26 18125720080586896215
77492 1 17676202507102383428
8809292 202 18271527584782825744
90525 40 18260830427175985175
9709674 26 18055347196044596936

> <PUBCHEM_SHAPE_MULTIPOLES>
398.58
8.09
3.16
1.01
6.26
2.52
0
-0.83
0.01
-2.41
-0.01
0.79
-0.4
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.671

> <PUBCHEM_SHAPE_VOLUME>
226.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$