ContaminantDB: Showing structure for CHEM018587: Nitromide

4511
  -OEChem-09292106343D

20 20  0     0  0  0  0  0  0999 V2000
   -2.6953   -2.4560    0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    3.4972    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2013   -2.8588   -0.0011 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3940    3.3151    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.0559    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    2.8002    0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3282   -1.6105   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6723   -0.3813   -0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -0.5997   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    1.3851    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -0.8005   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.3950   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.7903   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.5896    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -1.2197   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -2.4777   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    1.4364   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    1.0532    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.6299   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.7922    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  4   2  -1   3  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
4511

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.13
11 0.13
12 -0.15
13 -0.15
14 -0.15
15 0.54
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.52
20 0.37
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.8
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 8 donor
6 9 10 11 12 13 14 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>
2

> <PUBCHEM_CONFORMER_ID>
0000119F00000001

> <PUBCHEM_MMFF94_ENERGY>
50.8543

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.836

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17761774361528582877
10967382 1 17978229696571426919
12553582 1 18410858737262724259
13380535 76 17472130056320515547
14648413 74 18264206001309785851
15442244 35 18412831291814797537
15490181 7 17256537837989916814
15490181 8 17475222982682527538
16945 1 18122626316880178735
17990270 104 18265610068873498251
19021347 4 17257653846360041635
193761 8 18410573972351568901
20510252 161 17838049312819225088
20645476 183 17038134735315611166
20645477 70 17975963578012731231
20711985 365 18049442535077959174
20871998 184 18056755421163025878
21524375 3 17191516014568331125
2334 1 18410855477318593479
23402539 116 17981589478026012909
23419403 2 17825913105641420724
23526114 1 18194683893500678919
23530152 11 17329994006301992503
23552423 10 18124315162640823151
23557571 272 18128542557522219662
241688 4 18338516335289511307
2748010 2 18340195328252591092
305870 269 17906168808483675393
3071541 12 18194968658570297549
3071541 158 18261388979167278805
3071541 250 18338531827442354054
3071541 37 17902794398670919909
3091708 16 9284973825068368130
352729 6 17473825026440467951
54173680 148 18049724014322932035
7364860 26 18194965372962351715
81228 2 18194684761078817611

> <PUBCHEM_SHAPE_MULTIPOLES>
264.4
4.14
3.89
0.56
3.02
1.76
0
-1.74
0
-2.99
0
0.02
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.011

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018587: Nitromide

Structure for CHEM018587: Nitromide