85528914
  -OEChem-09042105173D

 25 26  0     1  0  0  0  0  0999 V2000
    5.0590    0.6760    1.9122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -0.8285    0.0169 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    1.1031    0.5845 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -1.8009    0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    0.3102   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -0.0547    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    1.5413   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    0.3251   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    1.5499   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.2993   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -0.5132   -0.5359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1510   -1.3021    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910   -0.0599    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    0.5423    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    0.0281   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -0.2172   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    2.4071   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    2.4167   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -2.1786   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.5514   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939   -2.1707    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5904    0.2204    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200    0.2807    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    1.5324   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909   -2.4547   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85528914

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 -0.15
11 0.48
12 -0.15
13 -0.11
14 0.29
15 -0.02
16 -0.2
17 0.15
18 0.15
19 0.15
2 -0.08
21 0.15
22 0.15
25 0.4
3 -0.08
4 -0.68
5 0.04
6 0.04
7 -0.15
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 4 donor
5 2 5 7 8 9 rings
5 3 6 10 12 13 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>
0519115200000001

> <PUBCHEM_MMFF94_ENERGY>
14.3276

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 10303803281034656366
100836 57 12103851171710520413
10803635 8 16370997529894851411
11045977 3 17703790353191348506
11401426 45 18408042914148757181
12236239 1 17168144529231115444
12596602 18 17632860836535206275
12670543 26 10881671408269118752
13237642 15 18272930540166065544
13288520 33 18334581239577974847
13533116 47 16732975415354945456
13668630 136 15213016029837479682
13675066 3 18060139833917352853
13690532 89 18186806889294195447
13760787 5 17531259378233554189
13862211 1 18040714783633238123
14251752 14 16588295069591015733
14251764 18 18271814536333293305
14251764 75 16984601030799911112
14341114 176 17775570853156189624
15048467 5 16917351437119922905
15183329 4 10665217147221364524
15880784 105 18272936016080978882
17834076 25 12751241397752432260
17844677 252 17203057309047258208
1813 80 17458349628097417542
18222031 100 17458065954529961212
18785283 64 18055904635919773952
19141452 34 18343585174457572215
200 152 15791446028424290172
20374829 77 17967249823591497485
204376 136 15051735291629570341
20645477 70 13118277050065602824
21267235 1 18262531363818070523
22061861 79 13767922412398541410
22079108 93 17346310535894220862
2297311 6 18341344301203984556
23253445 4 18060698424732241096
23402539 116 18261110764323810485
23557571 272 18338244760518659044
23559900 14 18260838141601848372
293599 30 10592049046423448207
3004659 81 17603591833125163926
3472631 163 12319158669045118338
351380 3 17894349977418219842
4463277 17 18334299768585287485
449060 50 16702306753994357140
5104073 3 18270112401864948288
5374978 207 18260265265984436372
542803 24 14549019888023300456
59682541 52 12540958712223869819

> <PUBCHEM_SHAPE_MULTIPOLES>
332.97
14.25
1.49
1.04
5.85
0.05
-0.41
2.61
-4.47
-0.38
0.08
1.1
-0.27
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.538

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$