ContaminantDB: Showing structure for CHEM008201: Orbencarb

36867
  -OEChem-10091909253D

32 32  0     0  0  0  0  0  0999 V2000
   -2.2171    1.8425   -1.6878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    0.0930    0.3890 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393   -1.0081   -1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    0.0893    0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011   -0.1848   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    0.8604    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -0.3571   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -1.4886    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.3517    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390   -0.6705   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.4364   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.6733   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -1.3660    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715    0.8562   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -1.1829    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -0.0719    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -0.2656   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.6527   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.5611    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    0.6376    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179   -1.4504    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -2.3297   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465   -1.6910   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    2.6800    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    2.6231    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    2.9144    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -1.7503   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -0.3248   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -2.2358    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    1.7167   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220   -1.9053    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394    0.0705    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  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
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36867

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
8
46
32
33
17
42
47
22
9
67
18
3
16
7
15
49
20
34
21
14
10
37
4
31
38
1
13
36
19
52
58
53
66
12
65
55
61
11
54
64
56
35
57
51
29
30
60
43
39
59
24
25
41
28
63
50
62
27
23
48
26
40
45
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.37
11 -0.14
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.66
5 0.3
6 0.3
7 0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 11 12 13 14 15 16 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>
0000900300000002

> <PUBCHEM_MMFF94_ENERGY>
30.1174

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18186515518718213539
11132069 177 18259988184764232509
11405975 8 18343863342129954458
12236239 1 16081092571468574159
12507557 5 18131066043781233738
12596602 18 15936419965209494116
12616999 72 11241968179532472282
13167823 11 17385723569563595890
13533116 47 17895740800073009547
13583140 156 18262779814232001622
13675066 3 18408602578188595698
14341114 176 18408047312126832824
15342168 16 17632018662426217889
15653759 3 18334292080350993945
18186145 218 18060697316778241806
19433438 15 16200428082879162377
19433438 28 18407759244053511145
20279233 1 18271814509962538231
20645477 70 17917710197699660022
21065201 7 17894907425549943290
22646028 1 15647048283060921099
2297311 6 17968107395094899215
23402539 116 18113335319519956111
23557571 272 18187086113850604461
23559900 14 18113900429261477166
2838139 119 16916506931519791337
351380 3 15574716902058971411
42 15 18113339687021706358
4214541 1 17967814899142286798
5104073 3 17846213418568476034
573450 72 16805317795404162257
6049 1 18408597076383248156
7495541 125 18410295826522502280
90316 7 17458340823900250933

> <PUBCHEM_SHAPE_MULTIPOLES>
324.14
10.93
1.77
1.35
3.85
0.7
-0.03
-1.47
1.94
0.21
0.1
0.22
0.38
2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.193

> <PUBCHEM_SHAPE_VOLUME>
198.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008201: Orbencarb

Structure for CHEM008201: Orbencarb