5316905
  -OEChem-05052401343D

 31 32  0     0  0  0  0  0  0999 V2000
   -3.9989   -0.8065    0.5263 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4406    0.2624   -0.1387 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9768   -2.0227   -0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.0755   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -0.3827    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -0.7828    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.0823    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032    0.5898   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    1.4489    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.7207   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -2.0703    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    1.4758    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -0.1979   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    2.0129    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616    1.1870   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.9477   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    0.7753   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -1.1742    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    0.4882    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156    0.7856   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    1.4673   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -0.2824   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    1.1335    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    2.2335    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526    1.7866    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -3.0164    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -2.8266   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    2.1344    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -0.8400   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    3.0870    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.6254   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
5316905

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.75
10 -0.15
11 -0.3
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.02
26 0.15
27 0.27
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
4 0.26
5 0.18
6 -0.18
8 0.26
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 anion
1 3 cation
1 3 donor
5 3 6 7 10 11 rings
6 7 10 12 13 14 15 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>
0051212900000007

> <PUBCHEM_MMFF94_ENERGY>
34.4634

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334011688001427965
10980938 120 18411418388812468482
11031198 65 18409453595909344958
11471102 20 18410571773596773684
11543360 7 16056596611921698752
12654215 9 18408322181596777500
12730499 353 18333453127858199555
13380535 76 18409167744440275874
13705890 14 14979961384655806036
13922767 16 18410289220746789080
14251717 144 18412540994395057614
14415576 193 18410296912679905252
14897335 6 18340484560156684978
14911166 2 18340780299273504998
15219456 202 18261396662890216363
15442244 35 17981611467926278408
15775835 57 18342176699724391140
16945 1 18341345443839286730
18186145 218 18410579465540276853
20279233 1 17458345213266733851
20606313 2 18410572877450841436
20645477 70 18340482266744687839
21499 59 18411134779057774230
21524375 3 18335700593627812002
21639500 275 18411973672043687589
21730867 7 18333729096048299407
22289505 5 18264194829910179085
22854114 111 18410012139009906160
231179 274 17894622652070179484
23402539 116 18272363205088088276
23402655 69 18342737412042244077
23557571 272 17458347438212709261
23598291 2 17916023452167564783
25 1 18410014338365562026
2748010 2 18124610931532185642
3060560 45 18343018878808939062
3082319 5 17989200435021042269
4028521 119 18187919561124051957
4072396 5 18336530648219688690
474 4 18335702779571188125
4990 188 18060149738491602854
57096353 35 18131346419177907173
58051976 378 18272368689497841055
6333272 397 18336549433557334618
633830 44 18271817799659339821
77492 1 17632581513436921715
81539 233 18259983777732466190
84936 182 18059853999881536392

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
8.03
1.95
0.87
5.81
0.16
-0.11
-2.71
-1.36
-1.25
0.15
0.74
-0.12
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.848

> <PUBCHEM_SHAPE_VOLUME>
167.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$