156960887
  -OEChem-12282204203D

 36 38  0     0  0  0  0  0  0999 V2000
   -5.8279    0.5910    0.2671 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    1.4548   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865   -0.5328   -0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -1.9719    0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597    0.3903    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3441   -0.0114    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192    0.6290    1.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699    1.8067   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -0.8535   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    0.2733   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    0.3468   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -0.9458    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    0.3036    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -1.9506    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.4571   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    1.3503   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.6370   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -1.8380    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    1.2260    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -0.5902   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    1.2547    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941   -0.5616   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037    0.3608    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6963   -0.5517   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120   -2.8943    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    1.3929   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    2.2892   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -2.6913    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    1.9275    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -1.3125   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    1.9749    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393   -1.2828   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   -0.3837   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673   -1.5821   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7577   -0.3875   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013    0.5402    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 36  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156960887

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.67
10 -0.01
11 0.08
12 0.47
13 0.03
14 -0.15
15 -0.15
16 -0.07
17 0.08
18 -0.15
19 -0.15
2 -0.16
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.27
30 0.15
31 0.15
32 0.15
36 0.5
4 -0.57
5 -0.36
6 -0.68
7 -0.65
8 -0.65
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion
6 13 19 20 21 22 23 rings
6 2 9 10 11 12 16 rings
6 9 11 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
095B087700000001

> <PUBCHEM_MMFF94_ENERGY>
79.4793

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.837

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18041281044869372545
106641 1 13912328996720014226
10674148 151 18335137597320956712
10906281 52 18262535770011177486
11045977 3 18272366520565548488
11089746 13 17489585675358476969
11315181 36 17846500360953612377
11524674 6 17418372514999287678
11578080 2 14116423562446979433
11646440 116 18412553123868381825
12236239 1 17632574967806457783
12403259 415 18335125506413622260
12616971 3 17385725841432276222
12838862 33 18262219080703329285
13140716 1 18043534017546564133
13668630 136 14562528458149792664
13914758 101 16271938077419157384
14617045 38 18334294258522152098
14790565 3 18261959647240377325
14856354 85 15936417745191658075
15048467 5 17775286062353800459
15183329 4 17917994953461692234
15537594 2 17603579742407285866
15716309 27 12612750220279599585
17093844 174 18412822516790520979
19141452 34 18343018938511232646
19489759 90 13758078502180588495
19784866 170 18259981570129799651
200 152 17346880066111962562
20281389 69 18409164424293431961
21033648 29 18129930308631372704
21130935 74 18343298193665415610
21150785 3 13110960928957142920
21267235 1 18261395602397433863
21279426 13 18266457594542814229
21304253 13 18412262852203088756
21781051 124 17531549640429081146
220451 1 17312816091887138738
22122407 14 16773804756669462952
22182313 1 17969496014125257679
22224240 67 18259982695273970947
23035841 295 18187361034907486146
23198884 109 17060340713058070843
23402539 116 18131063865837162839
23536379 177 17203611479865830783
23559900 14 18340481287840180336
23569914 2 16625410127816314689
23569943 247 18194683666164019962
2838139 119 16774080670101628297
293599 30 18410291406853656487
3004659 81 18113898286906363204
3009799 131 11887955440920760259
335352 9 18335701667121528175
34934 24 18409161112900215287
350125 39 18335698300226019644
3545911 37 18408602560882145502
3633792 109 15841284648533101758
38695281 34 18060139838460909487
4073 2 18337110185099917362
4093350 32 17489309638079830310
4325135 7 11891333157915972977
4340502 62 15429752882870056432
4463277 17 18408322189812321780
5104073 3 18115868683839981856
5385378 56 18261393295625774803
57583515 80 16056882433246862503
59755656 215 18410294679708608318
59755656 520 18411412925551342855
7226269 152 18342739611482471513

> <PUBCHEM_SHAPE_MULTIPOLES>
456.67
18.06
1.64
0.92
3.39
0.3
-0.13
-2.94
-1.22
-0.8
-0.12
-0.14
-0.15
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.313

> <PUBCHEM_SHAPE_VOLUME>
249.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$