ContaminantDB: Showing structure for CHEM008333: 1-Nitropyrene-D9

13064029
  -OEChem-10091916393D

28 31  0     0  0  0  0  0  0999 V2000
   -4.6369   -0.1103   -0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3920   -1.9184   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185   -0.6730   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0676    0.4411    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -0.4185    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -1.5060    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.7562   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.1358    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -1.8055    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -2.3419    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    2.6797   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    2.1432   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    2.3670    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    0.2020   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    1.5183    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -1.1806   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -2.6048    0.0008 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -3.4240    0.0004 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.7617   -0.0002 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.8240   -0.0003 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    3.4427    0.0001 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -3.1047    0.0001 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6663    0.8434   -0.0004 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.9827    0.0003 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.5979   -0.0002 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  ISO  8  20   2  21   2  22   2  23   2  24   2  25   2  26   2  27   2
M  ISO  1  28   2
M  END
> <PUBCHEM_COMPOUND_CID>
13064029

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.52
10 0.13
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
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 anion
1 2 acceptor
6 4 5 6 8 11 12 rings
6 4 5 7 9 13 14 rings
6 4 6 7 10 15 18 rings
6 5 8 9 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
9

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00C7575D00000001

> <PUBCHEM_MMFF94_ENERGY>
83.0458

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266741272970356486
10967382 1 18194682789778525188
11132069 177 18266454313435829960
11471102 20 18410288133877366125
11578080 2 17314488384638025036
11680986 33 18263931118648750282
12011746 2 18410295804725932230
12403259 226 18409725157985524244
13140716 1 18050279560037455104
13221675 6 18411136943779436974
13583140 156 14189292604307870103
138480 1 18410574032570781828
14178342 30 18196081145552952528
14790565 3 17688318201601856844
15042514 8 17977660906006360834
15196674 1 18338517435207359492
15442244 35 18411702045479623760
15536298 74 18343301487440471160
16945 1 18338517546734168836
193761 8 17906453582005799394
19591789 44 18122347040779296919
200 152 18202555173301889949
20028762 73 18129942398807198671
20510252 161 18271805679541335416
20645477 70 18335412526203141703
20739085 24 18190486963651086081
20905425 154 18124596371281991454
21267235 1 18410865330037276782
21501502 16 18337958887331860904
221490 88 18335989773607196083
2334 1 18338797814809160620
23402539 116 18342165661801196558
23463225 33 18409449167803233436
23559900 14 18412257350824158152
2748010 2 18339075969813172292
2871803 45 18335978684185994279
335352 9 18266741286002360733
350125 39 18410296895416042648
5104073 3 18339641136059305528
7364860 26 18341611572586787800
8809292 202 18260553346140859115
9709674 26 18410860957771294414

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
6.3
2.99
0.6
2.02
0.63
0
-1.85
0
-0.31
0
-0.06
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.567

> <PUBCHEM_SHAPE_VOLUME>
191.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008333: 1-Nitropyrene-D9

Structure for CHEM008333: 1-Nitropyrene-D9