SynCED: Showing structure for CHEM018502: Giparmen

68872
  -OEChem-10091913293D

26 27  0     0  0  0  0  0  0999 V2000
   -1.5011   -1.5928   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    0.3915   -0.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -2.5592    0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    0.8381    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -0.4202   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    0.9213    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    1.9550   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -0.5881   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    0.5330   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.8026   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -0.2106    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    2.2596    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -1.5453    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8096   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -0.5806    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   -0.3947    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    2.9628    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384   -1.5940   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    2.6833   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538   -0.1864    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    2.8904   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    2.7739    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004    2.1689    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -1.1711    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -1.5786   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875   -0.2297    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  3  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68872

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 -0.15
11 -0.14
12 0.14
13 0.71
14 0.48
15 -0.2
16 -0.18
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
26 0.18
3 -0.57
4 0.03
5 0.08
6 -0.17
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
6 1 4 5 6 11 13 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00010D0800000001

> <PUBCHEM_MMFF94_ENERGY>
52.6419

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260830388473748418
10319926 262 18198324201504060050
10493431 412 18126575518293424833
11045977 3 18131624574456232016
11046707 91 18408039624003400166
11132069 177 18340211786725628852
11315181 36 18333447651906467056
11401426 45 18340202990453518444
11769659 78 18337111275504119557
13140716 1 18341618143681243425
13214271 11 18273210872401965780
13288520 33 18410293614382379214
13675066 3 18060419106129559590
15042514 8 18409456864685327841
15196674 1 18410293640326334156
15375462 189 18040715844637593722
15442244 35 18409452513435375860
16945 1 18340781385684121733
17804303 29 18342178877478726664
1813 80 17240774921867551894
18186145 218 12540700335903036710
19422 9 18260555558022428308
200 152 16081085953330074796
20281475 54 18334579083262026484
20510252 161 17984983700554813448
21267235 1 18408895048144661450
21339142 126 17968374537766022580
21501502 16 18337402654760226645
21637258 2 15936987313536643649
2297311 6 18272663324976617468
23366157 5 17970067962188807068
23402539 116 18342449309846599813
23463225 33 18408890645876737460
23557571 272 18272942600555649558
23559900 14 18127990611354119558
25147074 1 18264223545934932261
2748010 2 18269555103909536221
335352 9 18410293623388948101
34934 24 18263358092691470395
4214541 1 18410855443375787912
5104073 3 18339930418943870232
559249 180 18188203204526405994
573450 72 18334289851711314970
67856867 119 18188775075934399692
76465 3 18197212757713641959
8809292 202 18262243330088753891
9709674 26 18200036136085662774

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
9.35
2.22
0.68
13.78
0.11
-0.01
2.46
-2.04
-2.87
-0.05
0.18
-0.04
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.66

> <PUBCHEM_SHAPE_VOLUME>
172.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM018502: Giparmen

Structure for CHEM018502: Giparmen