54689174
  -OEChem-05032419583D

 27 29  0     0  0  0  0  0  0999 V2000
    0.0483    2.1777    0.0022 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    2.5837   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -2.1246   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    1.3336    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -0.3107    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.2746    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    1.0042    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -1.3624    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    0.9840    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -1.0506   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    1.2708   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    0.2832   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -2.8104    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -1.1898   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    0.2235   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    0.6228   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -2.2979   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -1.8299   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -3.0494    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -3.0518   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -3.4656    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991    0.3578   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590    0.2166   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    1.7073   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    0.2126    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    2.5985   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54689174

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.3
11 -0.15
12 0.12
13 0.17
14 0.14
15 0.62
16 -0.14
17 0.14
18 0.37
19 0.15
2 -0.53
23 0.15
27 0.45
3 -0.57
4 -0.49
5 -0.57
7 0.06
8 -0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 6 7 8 10 rings
6 4 7 8 12 15 16 rings
6 5 6 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9

> <PUBCHEM_CONFORMER_ID>
03427D9600000001

> <PUBCHEM_MMFF94_ENERGY>
40.6277

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.666

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336536153777126106
10411042 1 17257653842909950498
10608611 8 18411416181062498552
10616163 171 18411420609163146863
108231 29 18200595933427509272
10967382 1 18266459806398204067
11132069 177 18409444769857137608
11806522 49 18337670939707533982
12032990 46 18412549837880374086
12382932 28 18340768139440361600
12500047 106 18338509725578020093
12839892 36 18337934720073470602
13140716 1 18192998114737600443
13214271 11 18341888589186874876
13380535 21 18339367348688918892
13380535 76 18408040702035163682
14144814 61 18410855425826484817
14178342 30 18337943511375230928
15196674 1 18410573968499154598
15219456 202 18340489963051314190
15442244 35 18122623842831355786
15536298 74 18342739564269154670
16945 1 18194401087200202848
19107657 46 18410855438711347724
19591789 44 18411982498697515430
200 152 18130779097158612759
20510252 161 18272090534467416952
20645477 70 18199464359736973975
21267235 1 18410583906573676502
21421861 104 17825385172435025138
21501502 16 18336824191247522130
2334 1 18410855455912536651
23366157 5 17969509195638838434
23402539 116 18339353166886489694
23463225 33 18408040706393220036
23557571 272 18272099283442249900
23559900 14 18125999365673682766
238 59 15876134528785920981
2748010 2 18411700967405896270
2871803 45 18410005576590411671
3312278 4 18341333314166003056
335352 9 18050285864896523318
34934 24 18337666421586476841
350125 39 18338520857890664721
43471831 8 18335698330475764546
474229 33 18339078306591950754
4990 188 18130799928008409452
5104073 3 18411417276627001290
58051976 378 18412261744174483222
7364860 26 18197778791617001502
7832392 63 18339080363322168321
8809292 202 18115591598525692667
9709674 26 18341333275558939175

> <PUBCHEM_SHAPE_MULTIPOLES>
332
7
2.64
0.6
2.11
0.49
0
-0.18
0.01
-1.02
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.814

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$