156960889
  -OEChem-12282204223D

 40 42  0     1  0  0  0  0  0999 V2000
    5.0298   -1.2372   -0.4397 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    1.0865    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -0.7982    0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -2.2006    0.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.7927   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564   -0.1631   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    0.4200    2.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -2.8024   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -1.1824   -1.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -0.4878   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -0.2387   -0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4446   -1.2457    0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -0.2184   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    0.0771    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -1.2226    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    1.1652    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    0.2299    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    0.0939    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -0.5108   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    2.4178   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    1.4805    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    2.5729   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    0.1139    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -0.4908   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942   -0.1783   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3085   -0.4734   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -0.5060   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -2.2563    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -1.0105    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.3344    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -0.7556   -2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    3.2711   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    1.6222    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -0.7281   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    3.7195   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    0.5920    2.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766    0.2633   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970   -1.4990   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3865   -0.4137   -1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -3.2421   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  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 15  2  0  0  0  0
  5 22  1  0  0  0  0
  5 35  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 23  1  0  0  0  0
  7 36  1  0  0  0  0
  8 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 19 24  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156960889

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.67
10 -0.65
11 0.42
12 0.06
13 -0.14
14 0.09
15 0.42
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 0.08
24 -0.15
25 0.08
26 0.28
3 -0.27
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
36 0.45
4 -0.57
40 0.5
5 -0.53
6 -0.36
7 -0.53
8 -0.68
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 13 18 19 23 24 25 rings
6 14 16 17 20 21 22 rings
6 2 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
095B087900000001

> <PUBCHEM_MMFF94_ENERGY>
81.9408

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.987

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676487220542353929
10411042 1 18192425269897083730
10693767 8 18341041918084630638
10763959 59 18187644687190380437
10906281 52 18265058114806630968
11045977 3 17895198835171222627
11497681 19 18193833976363261615
11796584 16 16128658561156666422
12011746 2 17967814933729053787
12107183 9 18128265488918366729
12107698 1 18341612585887859405
12166972 35 18131911559438198689
12236239 1 18060416928786849321
12403259 415 17603587460843181681
12553582 1 18335975377166898914
12616971 3 18201729457228278481
12730499 353 17967530190498554387
12788726 201 13768196165377495197
12838862 33 18335411405760236664
13140716 1 18189055459524699938
13533116 47 18272930552613487848
13540713 4 17971203761926052426
13583140 156 15142616610645139085
13590594 115 18339366266489906472
1361 2 18272373040558714126
13760787 5 18412829114055680697
13782708 43 17822302326773213675
13862211 1 18336825295508005962
13914758 101 18342737370073791701
14068700 675 18059858320992818592
14170010 4 18411976988481269592
14386348 63 17167859764810492603
14739800 52 16987708177075674200
15081414 286 18188775070948693188
15183329 4 18059862769924646925
15198563 99 17970073249567687252
15439362 3 18263643047346812092
15475509 8 18056502572623124462
1577012 14 17917437549107810337
15848702 151 18202568345665938910
17818456 19 17488477273101172776
17844677 252 18408322172970283645
1813 80 18271816666278480188
18186145 218 18261108612297288056
18222031 100 18411975836970929650
18681886 176 18060128856144585107
19784866 140 18188773838471790482
20028762 73 18201718435852184150
20511986 3 18059842983580416105
20554085 129 17843111770157034240
20612939 158 18410293644241616805
21033648 144 18263919002630482469
21033648 29 17313374660868481485
21033650 10 15840176409489511049
21267235 1 18411984650507597283
21315759 40 17704348879951103127
21641784 216 17677909937128515892
21792961 116 17749388101729572498
221357 26 18334571322018719900
2215653 11 18186801374682943611
22182313 1 17895736479104009124
2303208 19 17676498271614461083
23081809 10 17775573065644628049
23522609 53 18057352563683997832
23536379 177 17131834248355622299
23559900 14 18335136535361676168
23569914 152 17183591336146196567
23569914 2 14637934249293239982
23569943 247 18054794974931284418
24771293 8 18343578565104310040
24771750 20 17754197567484531300
249057 25 17846503638683864801
29717793 49 18202844357644650709
3004659 81 17703796920333318940
3178227 256 18260558813771273474
335352 9 18335701667833762254
338550 245 17561361802867438663
3633792 109 18341041944655150893
42630746 31 18337385032714970544
46194498 28 18411698789926192540
474 4 18336826519378506425
5283156 175 17704070703788616663
59755656 215 17967527957025895891
633830 44 18410858797518210895
7495541 125 17458068179001266986
90127 26 17967809466557686149
9658208 31 17168147896216587354
9841814 1 18187353338595520432
9971528 1 18272083907696784968
9981440 41 17121117566297148400
9999458 23 18187079585579415974

> <PUBCHEM_SHAPE_MULTIPOLES>
486.09
15.55
2.44
1.27
14.5
1.57
0
-4.26
3.54
-5.33
0.18
1.52
-0.26
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.175

> <PUBCHEM_SHAPE_VOLUME>
267.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$