64543108
  -OEChem-05072400333D

 29 31  0     1  0  0  0  0  0999 V2000
   -1.6144   -2.2532   -0.3910 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    1.9104   -0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.0327    0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.2810    0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    1.3494    1.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    0.7107    0.0883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4819   -0.5626   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.2208   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -0.7007   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.7772   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -0.3323    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.6951   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.6964    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -1.5854    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269    1.8432   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -1.5724   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    1.3897   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657    0.1534   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    1.5862   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -2.6898    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -2.4556    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    2.4868   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    2.4696   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    1.4247   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -2.1771   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    1.8968    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.6093   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    0.6300    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    1.9557    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64543108

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
16 -0.11
17 0.56
19 0.15
2 -0.36
20 0.15
21 0.15
25 0.15
28 0.36
29 0.36
3 -0.36
4 -0.57
5 -0.99
6 0.45
7 0.05
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
03D8D98400000001

> <PUBCHEM_MMFF94_ENERGY>
32.4527

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334570240209038245
10465860 228 18410296891379180946
10608611 8 18409163346140225765
11089746 13 17703778224562446248
11471102 20 18409726227674935166
11543360 7 15338825499982447545
12500047 106 18341887523929542135
12507560 40 18114186298496003635
12644460 14 18113897118200570322
13544653 18 9439111070769975771
13583140 156 17603586288433226041
13675066 3 17821734901210083261
14123255 52 18408319965145771935
14123260 362 17846509105976460769
14252887 29 12468632799284914984
14415576 193 18409449210890095654
14445660 50 18410858771769629555
14790565 3 18044382849446094956
14897335 6 18411697690493782735
15188451 53 15575290890885491521
15196674 1 18410009961793991374
15239154 128 18408323280660200877
15442244 35 18266739082657874250
15536298 74 18413389839226605102
1741750 31 18344149202415928123
17834072 32 18337951174050794805
18186145 218 18341618070661160679
193927 3 9007059105769054129
20645477 56 18334576832878284093
20645477 70 17918000434162111870
21267235 1 18338242659968719687
21421861 104 17677881332793783442
21709351 56 18409724097466089372
231179 274 18334294232140061396
23402539 116 18060413625287215748
23402655 69 18342458162264521236
23559900 14 18130508535773545998
26918003 58 10447923967127560957
27216 239 18259989262917289257
2838139 119 17753028520463002565
2916195 48 17914887867558194288
335352 9 18337951191235899982
3545911 37 18412266137857396463
4214541 1 18411417336556121455
474 4 17968660535406287316
4990 188 18130799988016755686
5104073 3 18408601483003714586
543358 83 18411702054512806370
633830 44 18335138734939098966
6430166 295 18410289207381884644
7364860 26 18341050701492847102
77779 3 18410293635572528438
7832392 63 18411134770699850718
9709674 26 18411986896359424502

> <PUBCHEM_SHAPE_MULTIPOLES>
332
9.58
2.2
0.79
0.18
0.3
0.09
-4.98
0.37
0.62
-0.21
0.67
-0.18
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.408

> <PUBCHEM_SHAPE_VOLUME>
188

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$