57387013
  -OEChem-04252401023D

 28 30  0     0  0  0  0  0  0999 V2000
    6.1165    1.3950    0.0315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -1.6798    0.0602 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960    0.5574   -0.2693 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    0.8857   -0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    0.0568   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.1009   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    0.3764   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -1.0163    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -1.0181   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    1.2843    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    1.1288   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -1.6805    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    0.3620   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -0.8656   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    1.4370    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    0.4742    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.9124    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469   -0.6840    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -1.9900   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    2.1357    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    2.2124   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -2.7626    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -1.7128   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    2.4010    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -1.4213    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5297   -0.6032    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -0.5139    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -1.6930    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57387013

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.23
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.33
4 -0.57
5 0.05
6 0.33
7 0.23
8 0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 4 acceptor
5 2 4 6 7 8 rings
6 5 9 10 13 14 15 rings
6 7 8 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
036BA80500000001

> <PUBCHEM_MMFF94_ENERGY>
45.2945

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114179782999370192
10354089 29 18335140899407157588
10968037 39 18413106182527561133
11287383 113 18040719173311009857
12107183 9 17620476805021479426
12236239 1 18342455924459946349
12730499 353 18410862057673201978
12916748 109 18412830174685554456
13073987 5 18337390448299413777
13167823 11 18411978031488402902
13533116 47 17703791375599617974
1420 363 18260554415919869139
14251732 16 18335704974700019955
14251764 18 18335134298322018154
14341114 176 18409735049321561215
14528608 73 18341330067829999948
15048467 5 18413106169031015205
15196674 1 18411135792648872500
15536298 74 18342455916123388302
17834072 33 18341890792304481662
1813 80 17095528361626760220
18335252 98 18334864952233075579
200 152 18272365361203758213
20645477 70 18340486656254057222
21065198 48 18341896234043999944
21267235 1 18340212907522364406
21652331 79 18410291393509929189
220451 1 16988842778633171951
23402539 116 18272643575820263239
23402655 69 18343579651261127894
23557571 272 13829861200757235537
23559900 14 18272079556441454400
26918003 58 18113339717513407803
29717793 49 17846780672532126294
300161 21 18411973667880537180
3004659 81 18338517444177368662
335352 9 18410294710448320550
34797466 226 17489313009781949908
350125 39 18412544314653210353
3545911 37 18411138043428123868
4073 2 18041002872664568610
4214541 1 18340204098718520085
4340502 62 17022618680748488338
4463277 17 18412545401464188761
474 4 18113621218196832940
5104073 3 18338796706528283545
542803 24 16845854585601522081
77779 3 18412543184954985558
9709674 26 18413393124534091614

> <PUBCHEM_SHAPE_MULTIPOLES>
375.02
14.59
1.66
0.72
4.97
0.17
0.03
-2.45
1.37
-0.98
0.05
0.44
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.008

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$