5477494
  -OEChem-04262410403D

 40 42  0     1  0  0  0  0  0999 V2000
    4.8998   -3.5961   -0.1035 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    1.5353   -1.3599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -1.8218    1.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    1.2081    0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    2.6093   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    1.9865   -2.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    1.3009   -1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.2744    0.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    0.2011    1.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    1.5952    0.8449 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.0161    1.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.2818    1.9446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7353    1.6284    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -0.6079    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -0.0544   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    2.8839    2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -1.0593    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -1.3903   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181    0.9453   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.1601   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.2059    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -2.2673    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -0.9817   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -1.7218   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    0.6137   -1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.1934    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -0.7198   -2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    0.0480    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    0.8731    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    3.1024    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1052    2.7605    3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    3.7207    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -2.2225   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.9955   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -3.1761    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073   -1.0505   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446   -2.7598   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932    1.3935   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927   -0.9779   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.4063    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  2  0  0  0  0
  5 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 33  1  0  0  0  0
 19 25  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 26  2  0  0  0  0
 22 35  1  0  0  0  0
 23 26  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  2  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5477494

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.14
10 -0.51
11 -0.5
12 0.39
13 0.33
14 0.57
15 0.12
16 0.06
17 0.44
18 -0.15
19 -0.15
2 1.5
21 0.56
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 0.14
27 -0.15
29 0.36
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.5
5 -0.68
6 -0.65
7 -0.65
8 -0.11
9 -0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
4 2 5 6 7 anion
5 8 10 12 13 14 rings
6 15 18 19 24 25 27 rings
6 17 20 21 22 23 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0053947600000001

> <PUBCHEM_MMFF94_ENERGY>
86.3242

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.968

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18125714582923866442
10692045 39 13479672236274178032
10928967 22 17274814792451594263
10940486 97 17266118505905452590
11069576 57 18270114609194113726
12403259 415 16805619048404584683
12616971 3 18269568151629460387
12788726 201 17988095378654194233
13782708 43 15195298482393201236
15003188 33 18335135363046665807
15510800 12 15553870209473943383
1813 80 16415471692917084393
18222031 100 16558742456057383701
193927 3 16200148837633933131
20775438 99 17482231171499579935
21033648 29 15864083060752884130
21223535 225 17387119871963483877
212916 134 13190336868558940737
21968339 14 18187641414920828524
23559900 14 18341038649339569154
24771293 8 18339932494811175106
2838139 119 16660911206766577637
3004659 81 18339629045600357067
312425 54 12103565325137832079
3178227 256 11312047739731944334
3388396 114 18339654412057424844
3459 39 13407067124437277143
439807 62 18342169004093283935
44317340 157 18333454244422803493
463206 1 17845638331602186335
495365 180 15285912520613060643
5104073 3 10303814302348369911
59682541 52 18335691733120836919
6086070 43 17095527284117671306
6669772 16 17340394226712831713
7471813 234 18341333271901918152
7808743 9 12396599398486866771
8863177 126 12895076227712211340
960060 61 18341325656444841151
999808 66 12247417674016081044

> <PUBCHEM_SHAPE_MULTIPOLES>
512.1
14.29
3.09
2.14
6.53
0.32
-0.35
4.32
-10.96
-3.41
0.48
0.72
-1.02
-3.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1092.486

> <PUBCHEM_SHAPE_VOLUME>
286.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$