18696047
  -OEChem-04182406233D

 28 29  0     0  0  0  0  0  0999 V2000
    2.7261   -0.9941   -0.0108 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -1.7476    1.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -1.9325   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.3641   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    0.0803   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    1.1849   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092   -0.3392   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    0.3072   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    0.9581   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -1.2185   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -0.5615   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -1.4253   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    2.4837    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    1.6044    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    2.6905    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -0.7264    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    1.8015   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -2.1182   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    0.2756   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2848   -1.4501   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -2.4408   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601    3.3477    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    1.8145    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    3.7005    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -1.5840    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128   -0.8873    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885    0.1646    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -2.2003    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 28  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18696047

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
17 0.15
18 0.15
2 -0.68
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.65
4 -0.65
7 -0.14
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 9 10 12 rings
6 5 6 8 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
011D476F00000002

> <PUBCHEM_MMFF94_ENERGY>
38.4268

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410009948803490563
10618630 7 18340206288993488246
10967382 1 18339641251691138276
10980938 120 18268709583583135741
11471102 20 18339356478517193485
11543360 7 15792025488506466207
11578080 2 17242425276009885892
11680986 33 18192997242911603371
12032990 46 18410579457282853111
12251169 10 18272373091923377419
12346645 6 18270682098568581773
12553582 1 18411410700779297942
12644460 14 18336274555814161465
13140716 1 18123184872881440618
13380535 21 18048040954336896605
14115302 16 17603877714511862862
14178342 30 17765701812894723097
14252887 29 18343869900618926618
15042514 8 17905891370728503554
15375462 189 18333728018106713642
15442244 35 18341897402755184665
15536298 74 18272368736547139832
15848700 24 18271799108093465039
16945 1 18267016352766767021
193761 8 17907012129454257638
20339313 130 18412830196149763601
20510252 161 18200029521561538328
20559304 39 18412546543424446500
20645477 70 18338789122159428751
20671657 1 18197501942098457597
20871998 184 18057597681624631132
20871998 22 18270686367955900166
21029758 27 18334864917540793845
21041028 32 18341901779390448841
21267235 1 18410864252348450302
21296965 67 18410854330604672877
21501502 16 18126282188900638679
21501925 9 18411971468746531265
2255824 54 18267026248223750012
2297311 6 18270407075524423318
23184049 59 18342461460767931291
2334 1 18411133619517155805
23402539 116 18271513217684840671
23463225 33 18411698794326595709
23552423 10 18191863633285432252
23557571 272 18201165334875249438
2748010 2 18339066099804571205
3071541 250 18411709776399820093
34934 24 18341323513282605724
7364860 26 18270678804597924824
81228 2 18051974718941224896

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
6.53
2.49
0.84
4.78
1.21
-0.14
-2.91
-0.99
-1.61
-0.03
0.02
-0.32
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.511

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$