69218831
  -OEChem-04182419183D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.5751    0.8251    1.5899 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -1.7453    0.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.5126   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -0.6376   -1.7953 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5760   -0.2035   -0.7334 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7755    0.2531    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -0.1698   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    0.3165    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841    0.3826    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.7547    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    1.4498   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -0.5947   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -0.6930    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.5199    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.4402   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    1.5115   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -0.4512   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574    0.0956    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -2.7629    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693    1.7061   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -1.6428    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    2.2925   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -1.0210   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739    0.9429    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    2.4223   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0930   -0.7706   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738    0.1948    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -3.5266    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -2.3498   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -3.2294   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    1.8410   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    2.5815   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    1.5916   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
69218831

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
7
4
2
10
5
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.36
4 -0.63
5 0.8
6 -0.09
7 -0.08
8 0.05
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 anion
5 1 5 6 7 9 rings
6 7 9 12 14 17 18 rings
6 8 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0420320F00000001

> <PUBCHEM_MMFF94_ENERGY>
77.6161

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18202565072921880523
11471102 20 18186519912744018224
12107183 9 17766287470239960017
12236239 1 18273498978686972313
12670546 56 18273210893808470665
12730499 353 17967537899991035978
12788726 201 17632025164721640905
13167823 11 18343582923847015155
13533116 47 18342454816121436195
13544592 145 17023188197311240251
13583140 156 18337678636795226897
13631057 29 18051129495237288311
13760787 19 18272369810394446063
13760787 5 18411134714823155735
13955234 65 18335415769209516282
14386348 63 16805042925675741865
14573314 32 17240480282615326253
15375358 24 16805602590126959200
15848702 151 18260266317787011831
17349148 13 17561360682365861117
17834072 33 18342455967077348869
17844677 252 18041279868222173077
1813 80 18195817275842295422
18186145 218 17022619750190024361
18681886 176 17060338582596491264
200 152 18409164416051514073
20279233 1 16588025714336884912
20645477 70 18187359896599117794
21033648 29 17531513369836292277
21065198 48 18272092669229517833
21065201 7 15985107409634349639
21641784 216 17677347038831240588
220451 1 18273500082962961827
22646028 1 18201716241318385875
2297311 6 16200442394074176793
23175994 123 17530970172595564773
23366157 5 17485906825912272553
23402539 116 16630808820176242397
23557571 272 15719666585485563118
23559900 14 14996556231933504082
300161 21 18272646857254554225
3004659 81 17131567063636887284
312423 11 18264219031892428096
34797466 226 16081387235984298663
3545911 37 18187649140823227928
4072396 5 17346597427167427287
42630746 31 18334013891773351058
474 4 18196366155383050488
4990 188 16732980920922607305
5104073 3 17968370139556215232
5281201 14 17603584101714500365
542803 24 18131635603320298497
573450 72 17703506619441563819
602551 16 16271917255227977983
77492 1 18273497874933066377
7970288 3 18047183056079858514
8272917 22 18408889516479803534

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
11.96
1.69
1.27
1.82
0.83
0
0.03
-0.61
-3.08
0.03
1.01
0.01
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.295

> <PUBCHEM_SHAPE_VOLUME>
218.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$