3518628
  -OEChem-06192423183D

 27 28  0     0  0  0  0  0  0999 V2000
   -5.1086    0.2577    0.9716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    1.7142   -0.0724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -2.8697   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    1.7523   -0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -0.3406   -0.2094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -2.8411    0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.1284    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    0.0716    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.2988   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    2.3036    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    1.4016    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -0.7527   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    0.0158   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -2.1913   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    0.5245   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058   -0.2165   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.4343    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.8264   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    1.5353    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    1.3503   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    3.1031   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    2.7346    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -1.3417   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -2.3958    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -3.8558    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -1.3017   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100    0.0719   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3518628

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
11
16
27
20
4
8
23
14
9
17
5
28
22
24
10
2
7
12
18
19
13
21
25
15
6
29
3
30
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.18
11 -0.14
12 -0.09
13 0.1
14 0.72
15 0.57
16 0.35
2 -0.08
23 0.37
24 0.37
25 0.37
3 -0.57
4 -0.57
5 -0.49
6 -0.8
7 0.18
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0035B0A400000001

> <PUBCHEM_MMFF94_ENERGY>
50.8331

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834675998261254470
10465860 228 18269560450832472913
10493431 412 18267304420328509337
10608611 8 18262794060833961317
10922049 32 18409451422545064790
10967382 1 18410570695501999004
10980938 120 18411412895348856293
11471102 20 18410849958370274173
12592029 89 18409167705679919546
12644460 14 18335704905558758227
13140716 1 18266169711917996426
13380535 76 18335698372892414579
13583140 156 16662022898426128765
14251717 144 18411131416225033951
14252887 29 18114192917088203305
14790565 3 18338810029644435805
15219456 202 18262234409483683237
15309172 13 18409449227943558969
15442244 35 17980761537080415241
16945 1 18410566280412788236
18186145 218 18342455971504555428
193761 8 17834672695747330332
19591789 44 18410574015438106206
19784866 9 18342460326759512985
201361 129 18270968942507769513
204376 136 18337393858577254105
20510252 161 17909832372626687952
20645477 70 18265039268173261391
21501502 16 18194962933294567417
21524375 3 18271241728612321694
221490 88 18192435177542337163
2334 1 18050000292737205238
23402539 116 18200587115727827188
23402655 69 18341886381990650117
23557571 272 17095801023852994277
23558518 356 17613430469244550488
23598291 2 17988352668780479807
25 1 18411416232696772388
2748010 2 18194405721881345974
3060560 45 18411134740703625798
3071541 37 18335424551826779478
33824 294 18408885135692263379
42630746 31 18341613702711121111
458136 41 18409739464447604262
474229 33 18264768929762042179
58051976 378 18413102870817658175
6333272 397 18409728503706993056
633830 44 18201723993592281509
69090 78 18339073916528602428
7364860 26 18340485547803984318
81228 2 17471838672859521298
81539 233 18260544528345978087
8272917 22 18341618062413922559

> <PUBCHEM_SHAPE_MULTIPOLES>
313.29
7.57
2.73
0.7
7.87
1.86
0.06
-2.78
1.11
-1.8
-0.02
0.38
-0.06
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.776

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
