53377455
  -OEChem-05082415033D

 38 41  0     0  0  0  0  0  0999 V2000
   -6.3021   -0.6860    0.3540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959   -1.9341   -2.1617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   -2.8061    0.5436 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    2.9313    2.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -1.2905   -0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    1.8594    1.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.7985   -0.6989 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -0.2864   -0.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    2.0194   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    1.6356    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    0.9716    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    1.0674   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.4426   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    2.2180    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    3.3654   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    1.4612   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    0.6186    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.4567   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    3.7593   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    2.8072   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -0.2785    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -0.8163   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -1.3518   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -2.6844    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -3.9075    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -4.9585    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -4.4986    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    2.2283    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    4.1188   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    0.7924   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    1.0418    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.8735   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.5209    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    4.8070   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    3.1153   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -4.0502    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -5.9989    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -5.0755    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377455

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 0.36
11 0.12
12 0.12
13 0.18
14 0.63
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.18
23 0.71
24 -0.05
25 -0.15
26 -0.15
27 -0.11
28 0.37
29 0.15
3 -0.08
30 0.15
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.55
7 -0.63
8 -0.55
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 3 24 25 26 27 rings
6 11 13 17 18 21 22 rings
6 6 7 10 11 13 14 rings
6 9 12 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10

> <PUBCHEM_CONFORMER_ID>
032E79AF00000001

> <PUBCHEM_MMFF94_ENERGY>
77.1857

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18338233885413636252
1100329 8 18337670918971409566
11014199 57 17833270822522068266
11069576 57 18341034277237078143
11135609 187 18335985375560977260
11578080 2 18129357363683704264
11756154 67 17546454375347441359
11991303 11 17534636099250080380
12107183 9 17980210686509154009
12553582 1 18048321042155533478
12788726 201 17703526440816134937
13004483 165 17615964413622602696
13009979 54 17987239915499426690
13533116 47 18412825807363268899
13540713 4 17263020542217754780
13785724 45 17908999707665665647
138480 1 18264208002638042454
14659021 117 17395572793010119586
14844126 61 16747894404816698122
15250474 111 18271798077787078607
15403338 16 18412544276378027583
16993438 75 17540540544493446666
17138139 8 17698993308619103847
19319366 153 18268991054095937943
19427546 62 18047476908782440172
19930381 70 18335144137422459771
20028762 73 18343018900605743134
20511986 3 17917139589735589189
20642791 105 17327735610204998252
20645477 70 18187081780065253961
20764821 26 18265612267617549378
20775438 99 17324597186842756100
20775530 9 18194391191538180299
21133410 171 16597546188545211131
21133410 52 18266717187490638498
21421861 104 18199204922622379145
235170 7 17676758864475989997
23598288 3 17774432794366042581
23728640 28 16317519118122818514
345986 75 18059574633912609345
4409770 3 17544482311375181262
463206 1 18270959154388233891
5309563 4 18192151486489446690
5312544 6 18410858793249864415
563151 97 18337685186494791940
613672 6 17830428619113054510
7097593 13 18053672369321308184
9777508 108 17546449341708827240

> <PUBCHEM_SHAPE_MULTIPOLES>
536.55
9.71
6.13
1.37
12.43
6.34
-0.03
0.84
-2.49
-8.8
1.31
1.35
-0.36
-2.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1159.311

> <PUBCHEM_SHAPE_VOLUME>
295.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$