Showing structure for #

18979296
  -OEChem-10181906143D

26 26  0     0  0  0  0  0  0999 V2000
   -2.1436    1.1776   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -1.4180   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.6052    1.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    0.1920   -1.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    0.4719   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    1.8767   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -0.5486   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    0.1846   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -1.1232   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -1.8564    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    2.6565    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -2.1437    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -0.2789   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    1.4148    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    1.9250   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    2.4020   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -2.6631    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    2.6989    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.6835    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    2.1993    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645   -3.1671    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    2.4874    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    1.1248    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    0.8880    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -2.3702    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.4194    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18979296

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
5
6
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
12 -0.15
13 0.63
14 0.28
17 0.15
2 -0.53
21 0.15
25 0.45
26 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.14
7 0.09
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
12

> <PUBCHEM_CONFORMER_ID>
012199E000000004

> <PUBCHEM_MMFF94_ENERGY>
50.4798

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194120720383037895
10980938 120 18122066408011477473
11132069 177 18338229367102363242
11206711 2 18336261323162263015
12382932 28 18339074874316807187
12423570 1 11660898726310691306
13140716 1 18410854377839049825
13172582 1 18336826390212710008
13380535 21 18267597814087288815
15775835 57 18260556605772876380
161256 15 18050290567664127084
16945 1 18340485685264303095
193761 8 18122344850377299709
20511035 2 17975701897949015535
20588541 1 18338234838996271381
21501502 16 18338519771437726333
22802520 49 17915757374643550134
2334 1 18266457796564908965
23402539 116 18341331115917987006
23463225 33 18188485770598993514
23552423 10 17683242830088705966
23559900 14 18342463613311327646
2748010 2 17760370293796623975
5084963 1 18058735830720335283
5255222 1 18335133159844675765
528886 8 18337951190607801363
53812653 166 18341608187846382721
7364860 26 17911805978877023436

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.2
2.55
0.84
0.08
0.67
0.06
0
0.23
-0.54
0.42
0.34
0.17
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.425

> <PUBCHEM_SHAPE_VOLUME>
150.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xad3585ec>