54691489
  -OEChem-03252320343D

 34 36  0     1  0  0  0  0  0999 V2000
   -6.5912   -1.9624    0.5687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    1.7763    0.3331 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180   -2.1816   -0.1477 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    2.6949   -0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    1.9332    1.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -2.2014   -0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    0.0415   -2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -0.5094    0.4970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    1.5383   -0.5114 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7245   -0.0057    0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117   -0.1917    1.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    0.2939    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    0.1985   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -0.8278   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -0.9038   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    0.0877    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    2.7332   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469    0.0695   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0550   -1.2343    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -0.1343    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.1943   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167   -0.3215   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483   -0.3837    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -0.3153    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    0.8537    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    3.6502   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    2.6990   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436    2.7865    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    0.0345    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -2.1817   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.1523   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -0.3714   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -0.3594    2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695   -0.5407   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
  8 23  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 29  1  0  0  0  0
 11 20  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  2  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
 17 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  2  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691489

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
5
3
6
2
9
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.12
10 -0.55
11 -0.62
12 -0.06
13 0.21
14 -0.01
15 0.12
16 -0.15
17 0.36
18 0.62
19 0.16
2 1.5
20 0.43
21 -0.15
22 -0.15
23 0.08
24 0.16
25 0.15
29 0.37
3 -0.08
30 0.45
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.65
5 -0.65
6 -0.53
7 -0.57
8 -0.53
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 3 12 14 16 19 rings
6 11 20 21 22 23 24 rings
6 2 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
21

> <PUBCHEM_CONFORMER_ID>
034286A100000001

> <PUBCHEM_MMFF94_ENERGY>
67.9482

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17917985110330294018
10319926 262 18199181790160975778
11315181 36 18187083953329131812
12107183 9 17612864903571572498
12166972 35 17749391524454036669
12236239 1 17821732736467458094
12403259 415 17489310763249887620
12596602 18 18259983799338996464
12633257 1 17775005742617849675
13073987 5 17917151590169314482
13140716 1 18197508531131969755
13257819 101 13182199327631335659
13288520 33 18260547844672686151
13533116 47 17895761823494675124
13540713 4 17984998002974971663
13583140 156 18058717027537915396
13862211 1 18338236072243177271
14178342 30 18199484181459573865
14341114 176 18201718487807912496
14849402 71 18188767388497158624
15099037 37 18341896277468536997
15183329 4 12757419557815301181
15188451 53 18334008406361707162
17349148 13 17967821556310161399
17844677 252 18342460352909150744
1813 80 17385730158243881918
19377110 9 17895182313033473584
19489759 90 18412543197628936419
19784866 240 17240203248455750215
200 152 16660641847623609236
20028762 73 18200595929433995647
20645477 70 15213289812601804442
21033648 144 14404599040474133912
21033648 29 16988550274143372746
21267235 1 18335145310001142366
21424621 283 17910676454678108241
21792934 111 18343022229537304273
21792961 116 17561086866170368414
22182313 1 18059024873777380495
22224240 67 16773798117119800431
2297311 6 18271536346152028348
23175994 123 14129066901940574998
23366157 5 17827082019524939637
23402539 116 18343578564539625607
23557571 272 18201168675721560757
23559900 14 11025804214791699886
23845131 108 17338459786881542665
25147074 1 18115605827710380349
2838139 119 14189576321194290891
335352 9 18408885153584094517
34797466 226 17988094387023092340
351380 3 17894909650427814282
4340502 62 14548752732968864719
469060 322 18340786870299441081
5104073 3 18201154335506585850
57724786 102 15840975793762417434

> <PUBCHEM_SHAPE_MULTIPOLES>
459.19
14.72
2.29
1.26
12.38
1.27
0.08
-7.64
4.43
-3.64
-0.1
1.04
0.13
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.348

> <PUBCHEM_SHAPE_VOLUME>
260.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$