5479
  -OEChem-04192412223D

 29 29  0     0  0  0  0  0  0999 V2000
    2.7258   -0.0270    0.2587 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    1.2555    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.2540    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    2.6815   -0.2685 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.2192    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -0.5096    0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -1.5580   -0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    1.8406    0.0412 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0882   -0.2079   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.3160    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.0740   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -1.7098   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    0.4731   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    0.2349   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.1995   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -2.9970    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.1024   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.6570   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.1965    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.4926    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -0.8431   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.9291   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    0.2950   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    1.1462   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -0.6117   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    0.2189   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -3.0479   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -3.1558    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.8267   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5479

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
15
14
12
6
9
3
5
13
8
4
2
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.09
10 0.26
11 0.11
12 0.01
13 -0.07
15 0.08
16 0.18
2 -0.65
26 0.15
3 -0.65
4 -0.52
5 -0.52
6 0.05
7 -0.57
8 0.96
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
3 6 7 12 cation
5 6 7 12 13 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>
0000156700000001

> <PUBCHEM_MMFF94_ENERGY>
21.1633

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.618

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18337663135931091085
12186901 62 18342182141490166180
12500047 106 18410855426200998774
12932764 1 18412267241991149954
15669948 3 18409725175218329286
15775835 57 18115030684360330556
16752209 62 18338504270884852963
16945 1 18337105760876985211
18186145 218 18060136531256164506
20300324 65 18409735083929174124
20510252 161 18342455937271060529
20645476 183 18187651284011843671
20645477 56 18411707555996738324
20645477 70 16845302609927963166
20871999 31 18341896285573155381
21061003 4 16988850517868827139
21501502 16 18263640680460550978
21524375 3 17974283227649574809
22094290 60 18411990186625411966
23402539 116 18341325665224875079
23557571 272 18273214227151491816
23559900 14 18341889727838433320
23598291 2 17895749587512656946
23598294 1 18409166593198812027
2748010 2 17907566279362496355
559249 180 18265614287122414862
573450 72 18334285445291257642
6049 1 17988362663005847104
8030462 33 18259703415215471978
81228 2 18411140272663830873

> <PUBCHEM_SHAPE_MULTIPOLES>
294.7
7.71
2.51
0.92
8.72
0.13
-0.03
0.46
-2.19
-2.85
0.25
0.74
-0.02
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.618

> <PUBCHEM_SHAPE_VOLUME>
177.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$