16473
  -OEChem-04262408293D

 38 40  0     0  0  0  0  0  0999 V2000
   -3.9082   -2.4992   -0.0112 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    0.6799   -0.0843 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    2.3205   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    2.0043   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.3306   -0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    0.1216   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.8348    1.5869 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774    0.4055   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -0.1226    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -0.1762   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    0.1191    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.0638   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.4599    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -1.2293    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    1.1089   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -0.9680   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.4046   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -1.8685    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    0.9298   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    0.0241   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -1.3627   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    1.4956   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.3565    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -1.1998    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.2571   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.2655   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   -0.3284    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326    1.1972    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    1.1385   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -0.4227   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -0.2100    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -1.5543    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -1.7400    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.7792   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.9361    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.0031   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    1.7831    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    0.1866    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16473

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
14 0.44
15 0.54
16 -0.14
17 0.09
18 -0.15
19 -0.15
2 1.45
20 -0.01
21 0.18
3 -0.57
35 0.15
36 0.15
37 0.42
38 0.42
4 -0.65
5 -0.65
6 -0.66
7 -0.98
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000405900000001

> <PUBCHEM_MMFF94_ENERGY>
30.335

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334291010883304559
10912923 1 17531242894217760474
11315181 36 18202002152785323352
11646440 116 18130515188471802433
12236239 1 17821447959241164718
12390115 104 18056489357083328921
12403814 3 17385719175743136165
12616971 3 17385439930181694150
12788726 201 18187926110844014824
13140716 1 18339081613447847665
13533116 47 17988081072482237790
13583140 156 15410321273532641806
13675066 3 17917429877615419138
13760787 19 17749107803046217826
13760787 5 17095239241866893726
13862211 1 18409725162196030535
14386348 63 18060140938261914222
14573314 32 17561368365904052392
15042514 8 18123752217325923103
15099037 51 18411140237966430293
15196674 1 18338234980825202532
15375358 24 18060420213946376422
15788980 27 17531246162318419110
1601671 61 18409730642853829676
17804303 29 18338797917640410416
17844677 252 18341898544984292576
19141452 34 17917710231727193174
19489759 90 17846778499088815681
19784866 9 17822290154613908410
200 152 15626224602156465315
21267235 1 18337677520367837471
21279426 13 18197499515204188660
21421861 104 17605544445464516074
2215653 11 17917433099305037326
22182313 1 18130244691141765711
23175994 123 17489872660725416209
23366157 5 17753328961493175676
23402539 116 18413383241840067742
23536379 177 15864068754332930580
23557571 272 18200606876772246326
23559900 14 18272660030641879478
23569943 247 17628933239320234598
300161 21 17821725057377129982
3004659 81 18186804669608597142
335352 9 18409727383443040373
34934 24 18337665330570033051
350125 39 18337958999607438235
3545911 37 18342740706593363755
4214541 1 18410855477624613581
4340502 62 15339114650434819502
5104073 3 18338800138212518736
5385378 56 18269565935885726131
542803 24 17385444306441983076
559249 180 18334852810123295594
59755656 215 18338518526493641062
7226269 152 18342739589617283944

> <PUBCHEM_SHAPE_MULTIPOLES>
410.32
13.13
1.86
1.05
6.24
0.26
-0.15
-0.21
-0.22
-2.48
0.08
0.84
-0.1
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.149

> <PUBCHEM_SHAPE_VOLUME>
233.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$