3041939
  -OEChem-05072408383D

 33 33  0     1  0  0  0  0  0999 V2000
    1.3452    2.5832   -0.6560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -0.5632   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -0.3044   -1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -0.2916   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    0.3063    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    0.1712    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.1482    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -0.3192    0.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3584   -1.7832   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.0817   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    1.1559    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -0.9708    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.9953    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -1.1312    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    0.7758    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -0.3941   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    0.2282   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    1.3534    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -0.1950    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -1.2839    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -2.2053   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -2.3454    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -1.9584   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4117    0.9835   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -0.5961    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797   -0.4641   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.7424    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    1.7647   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -2.0273    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    0.8930    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    1.7460    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    0.5261    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -0.6036   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3041939

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
11 0.18
12 -0.15
13 -0.15
14 -0.15
16 0.66
2 -0.65
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.5
5 0.14
6 -0.14
7 -0.14
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 16 anion
3 4 9 10 hydrophobe
6 6 7 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
002E6A9300000003

> <PUBCHEM_MMFF94_ENERGY>
35.5484

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 17968651623148909045
11769659 78 17275098418794988542
11796584 16 16702302364838519807
12236239 1 18202286909850310273
12251169 10 12031782582698745962
12500047 106 16630527280816811105
12670546 177 18114182003038480950
13167823 11 17275105033092051742
13288520 33 17060341820421187479
13583140 156 15553870097319444250
13760787 19 16988848258874180738
13760787 5 17968097482357788002
14250199 8 18337110176066734445
14289901 80 16988551455043237634
14350558 41 17203612605126183062
14350574 20 18188214311770801891
14911166 2 18186237346523757106
14943859 89 14923942353441078320
14993402 34 18408038524265055650
15375358 24 18335143120221663490
15848700 24 18410853257316568504
15848702 151 18272374148210999814
16945 1 18114176440955352465
17834072 33 16917067793823122176
18186145 218 18114462348333161121
19026448 4 16630518527393802962
19026448 5 17346602988533040392
200 152 17846501422353905298
20233049 118 17167855374979558036
20281475 54 17917430861479603422
20645477 70 18335978782822549085
20671657 53 18334287660903746196
20871999 31 18187369787998425964
21029758 11 18408041827506765592
21069387 34 18131074869490757366
21256008 61 18341891913507223652
21637258 2 16988271006848677062
22485316 2 17489590026450361594
22713019 99 18412825798103557674
232386 152 16200147737568255421
23402539 116 18337673023415304516
23493267 7 15502372331297014009
23557571 272 14620250593329787521
23559900 14 16415468363895352578
25 1 17676479528055414707
3060560 45 18261940916687721087
3286 77 17560796607347234138
4175511 318 17095246929473426602
449060 23 18342460296610150576
465052 167 14548730767930937325
4990 188 18334010605537989007
58051976 100 17561363972210582757
58807428 26 10591758749758453004
633830 44 18334303045428881040
7364860 26 18267592492876257080
76465 3 18129658583204595398
81228 2 16020809376732585907
83771 10 18130507453187982036
9981440 41 17335606996029900193

> <PUBCHEM_SHAPE_MULTIPOLES>
319.4
8.35
1.67
1.33
1.18
0.89
-0.22
-1.64
-2.57
1.03
-0.15
-0.96
-0.22
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.699

> <PUBCHEM_SHAPE_VOLUME>
188.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$