16103465
  -OEChem-04192418053D

 21 23  0     0  0  0  0  0  0999 V2000
    1.1803   -1.9303    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    2.0737    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.3091    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.9499   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386    1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    0.2301    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.1015    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -0.0817   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -1.2911    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    1.3039   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -0.0606    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -1.0210   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    0.1920    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -2.2522    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    1.9309   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -1.6615    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -1.6616   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -0.4906   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058   -0.7466   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16103465

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.14
10 -0.19
11 -0.16
12 -0.11
13 -0.05
14 0.18
15 0.81
16 0.15
17 0.15
2 -0.11
21 0.5
3 -0.11
4 -0.65
5 -0.57
6 0.07
7 0.08
8 0.07
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
3 4 5 15 anion
5 1 6 7 8 9 rings
5 2 6 7 10 12 rings
5 3 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00F5B82900000001

> <PUBCHEM_MMFF94_ENERGY>
51.7308

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.796

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409164428609413669
10967382 1 18410575093590597636
11132069 177 18411693313921978296
11401426 45 18272645740657885802
11471102 20 18410853269911203220
12032990 46 18409171021204644091
13140716 1 18337949116444682714
13221675 6 18410572877060568198
13380535 76 18410576188491273235
13571099 22 18272375282593977760
13675066 3 18272367598454471194
13690532 89 18410855443291261962
13862211 1 18410568479109398882
13922767 16 18413668019826074312
14115302 16 17895205414997926702
14325111 11 18410856606884494784
14415576 193 18409732875957339820
14911166 2 18411144623734726974
15099037 51 18411421696227657798
15196674 1 18410856576825128389
15442244 35 18124034524749835402
15536298 74 18342175596218599584
15775835 57 18410858801850218420
16945 1 18411709772331595442
17802600 8 18410007728184287044
17804303 29 18409452483623461604
18175812 5 18187649136491317894
18186145 218 18114173155315809757
18522853 276 18342736304346844112
193761 8 17617941331724843910
200 152 18059852861566943977
20645477 70 18413390925816459902
21267235 1 18410864273744334319
21452121 103 18271795874474052568
21501502 16 18267300026924683502
221490 88 18264214775569359858
22854114 111 18335420179386580628
23402539 116 18273206482776551685
23402655 69 18343298146050997037
23463225 33 18408321069205490090
23558518 356 17683239532102611274
23559900 14 18272368703047140736
25 1 18408319982167405054
2748010 2 18194124250920099174
335352 9 18338798914099184286
4214541 1 18410856551514163085
474 4 17314516035611375332
4990 188 18131358496446524150
5104073 3 18410856581135771505
528886 8 18411414042268758754
53655031 270 18412545375208900064
53812653 166 18412259549688820440
69090 78 18343016717991917911
7364860 26 18269274573667472470
77779 3 18410013264423238989
8809292 202 18259990400355837058
9709674 26 18411706486581907023
9981440 41 17473817807170935896
9999458 23 18113620101373395854

> <PUBCHEM_SHAPE_MULTIPOLES>
308.5
8.15
1.94
0.62
3.23
0.19
0
0.16
0
-0.68
0
-0.06
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.382

> <PUBCHEM_SHAPE_VOLUME>
176.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$