ContaminantDB: Showing structure for CHEM020349: 3-Aminofluoranthene

17599
  -OEChem-10091914483D

28 31  0     0  0  0  0  0  0999 V2000
    4.1680    0.8988   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -0.1455    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    1.0670    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -1.2001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.7812    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -0.6365    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    2.2426    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.9160   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.4964    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   -1.6071   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    1.6104    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -1.2303   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    2.1602   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    1.0098   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -0.3917   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    3.2114    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -3.3493    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -1.8191   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    2.6904    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -2.3080   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    3.0845   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -3.7081   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295    1.6336   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -0.8268   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    1.7721   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17599

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
5 2 3 4 5 6 rings
6 2 3 7 8 9 14 rings
6 2 4 7 10 11 15 rings
6 5 6 12 13 16 17 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>
1

> <PUBCHEM_CONFORMER_ID>
000044BF00000001

> <PUBCHEM_MMFF94_ENERGY>
84.1436

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17329992396296372519
10608611 8 18335980866208884565
10616163 171 18339081604947713455
10967382 1 18410575080415597383
10980938 120 18410293588216813050
11132069 177 18409724054073382304
11471102 20 18410569561683328541
11578080 2 16952239911900851870
12553582 1 17762058739961720939
13140716 1 18266178322836996403
13380535 76 18336264634286668178
138480 1 18194401078900710914
13897977 150 18409727357224927709
14790565 3 18337120067714566556
15196674 1 18410856542465208135
15219456 202 18335702711236365519
15309172 13 18339089297049102233
15442244 35 18124316008580348137
15536298 74 18343584006131203486
16945 1 18266741457494954119
18186145 218 18271816708769281869
193761 8 17978509732955886340
19591789 44 18266744773283825998
200 152 18202273737138127597
20510252 161 17910680091728424105
20645476 183 17681006393679045916
20645477 70 18341045212640232927
20905425 154 18269276763952756324
21267235 1 18339651035690312239
21501502 16 18411417268047595779
21524375 3 18335982072820368570
221490 88 18336837407010026771
2334 1 18410855442995914786
23366157 5 17968945171737715402
23402539 116 18271799168576421980
23463225 33 18336825295048738498
23559900 14 18124307208514560138
238 59 17902187270826525453
25 1 18408321098726864397
2748010 2 18410575046124554358
335352 9 18050285860596300765
34934 24 18340761572662297189
350125 39 18121224439454641545
352729 6 18049727609131482950
43471831 8 18408600366343897898
5104073 3 18410013196167921921
528886 8 18411414037852420200
53812653 166 18341891917781299928
6138700 20 18339085887641972574
7364860 26 18341050718208050814
7832392 63 18268711598001944801
81228 2 17115215422148949811
9709674 26 18409733958737906835

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
5.93
2.77
0.61
2.39
0.67
0
-1.18
0
-1.36
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.778

> <PUBCHEM_SHAPE_VOLUME>
176.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020349: 3-Aminofluoranthene

Structure for CHEM020349: 3-Aminofluoranthene