20498153
  -OEChem-04162400533D

 30 31  0     0  0  0  0  0  0999 V2000
   -6.0762    0.9345    0.0027 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    1.6417    0.0081 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -2.6720   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    1.3924   -0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840   -0.6531    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    1.4345   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -0.6703   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -1.4413   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    0.8049   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    0.7799    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992   -1.3482    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -0.8108    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -1.3683    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    2.9073   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800   -0.5482    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -0.5529   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740   -0.0278    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -0.0324   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.2301    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -2.4372    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423   -1.1027   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321   -2.4528    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367   -1.1036    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    3.2754    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    3.3171   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    3.2698   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.7439    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -0.7523   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    0.1712    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    0.1630   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20498153

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.5
11 -0.18
12 0.03
13 0.3
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.38
20 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.03
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 12 15 16 17 18 19 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0138C6E900000001

> <PUBCHEM_MMFF94_ENERGY>
65.8308

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906453221403470830
11471102 20 18410292519002077950
11578080 2 13553198846771870556
12236239 1 17846778499363187039
12403259 415 17749383733562722653
12507560 40 18260839236771094563
13140716 1 18265329693540024522
14790565 3 18047762782454839748
15196674 1 18410574015221698343
15219456 202 18186521029045170499
15375358 24 18187082866544027059
15653759 3 17167861984765285035
1601671 61 18261956353485985300
16945 1 18410575102186021350
17834072 33 18343299293134345135
1813 80 17770795523986442814
18186145 218 18341337789827646710
18785283 64 17823713051335631461
19049666 15 17750225907676971855
19784866 34 18339077202574151246
200 152 18131064948696474223
20157964 124 18411699873033286957
20612939 158 18411703179609498300
20645476 183 17845929727968610031
20645477 56 18040433304951981519
20645477 70 18411417293622578278
21033648 29 17531235146334220277
21267235 1 18339930307644108278
221357 26 18336257939071132901
22289505 5 18336820879854156469
23175994 123 18262243209560592239
23402539 116 14979666660079351809
23402655 69 18272367585785821197
23557571 272 16732985263134790879
23559900 14 18410291419421878690
25 1 18335979856453531638
2748010 2 18123462787810388630
2838139 119 18267859490103983429
335352 9 18410575072358744462
34797466 226 15123225593523167992
34934 24 18412259566784390834
4072396 5 18336814343504496346
474 4 18340206396330675873
5104073 3 18336261335757138323
77492 1 17775847908833137315
8272917 22 18413109446112070414
84936 182 17843396534097134752
9971528 1 18201998811838765546
9981440 41 17337289227408487752

> <PUBCHEM_SHAPE_MULTIPOLES>
379.1
10.76
2.23
0.93
6.75
0.49
0
3.01
-0.02
-2.86
0
0.97
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.181

> <PUBCHEM_SHAPE_VOLUME>
223.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$