T3DB: Showing structure for T3D0985: Metolcarb

14322
  -OEChem-10171906173D

23 23  0     0  0  0  0  0  0999 V2000
    1.0578    0.1815    0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.1600   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -0.1627    0.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -0.7089   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.2994    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -0.8300    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637    0.5419   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    1.5500    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    1.6713   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.9161   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -0.0585   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.4079   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -1.8022    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    0.6497   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    2.4341    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    2.6453   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -2.8095   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -2.0782    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -1.8061   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -0.0613    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481    0.4217   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -0.4934   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149   -1.3346    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
14322

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
20
11
13
21
10
24
4
12
16
7
9
14
3
25
23
8
15
17
18
22
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.14
11 0.78
12 0.3
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
20 0.37
3 -0.73
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000037F200000001

> <PUBCHEM_MMFF94_ENERGY>
29.3404

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18408598176110900735
12032990 46 18338516468861102931
12138202 97 18267293253713746221
12532896 13 17555469327118411265
12716758 59 18339923688893380585
12932764 1 18187362099811702832
13024252 1 16950570965177421801
14128692 85 18262237845357390573
14911166 2 18337095809975915237
15219456 202 18059282270803763824
15775835 57 17749670671142072292
16945 1 18337380561806957161
18175812 5 18060413629735235068
18534176 82 18343015549855706901
20201158 50 17989205915024765694
20279233 1 17847063259346288174
20281407 28 18273216412857159810
20645476 183 17603579717027891251
20653085 51 14707209958811421207
20871998 184 18272932739073445631
20871998 22 18050565441882875723
20871999 31 18261383464877475269
21061003 4 16988562424331539720
22213442 358 18341329006287424740
23402539 116 18335695048619187806
23552423 10 18115022030148720849
23557571 272 18343589529285202828
23559900 14 18269829840504221346
2748010 2 18120354704857169169
573450 72 18115856439505152498
6333449 129 18341891862025768225
77492 1 17458337512052775296

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
6.38
1.55
0.84
6.5
0.06
-0.06
-2.03
-0.93
-1.8
-0.06
0.24
0
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.565

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0985: Metolcarb

Structure for T3D0985: Metolcarb