Bovine Metabolome Database: Showing structure for BMDB0001504 (Aminoparathion)

220
  -OEChem-09032120053D

32 32  0     0  0  0  0  0  0999 V2000
    1.3350    0.0965   -2.3960 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.0165   -0.4531 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -0.7512    0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.7495    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    1.4303    0.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    0.2396   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419   -0.5074    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -2.1480   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    2.4097   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.7739   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -1.5431    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -0.0119    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    1.0225   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -1.2948    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404   -2.6003    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    3.6172    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -2.6653    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -2.3782   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.9897    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    2.7079   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    1.6041   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.5435    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    2.0267   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193   -2.1092    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -3.6777    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -2.0783    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -2.3630    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    4.3949    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    4.0315    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    3.3374    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    1.1697   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -0.5095    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
220

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
2 1.49
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.35
31 0.4
32 0.4
4 -0.55
5 -0.55
6 -0.9
7 0.08
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 cation
1 6 donor
6 7 10 11 12 13 14 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>
000000DC00000001

> <PUBCHEM_MMFF94_ENERGY>
34.7823

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18265609884374533786
10608611 8 18409447029052282641
12403259 226 18334852767183840957
12507560 14 18271241616938118078
12932764 1 18266761223240678343
13134695 92 18339636755224324540
13675066 3 17967254230428422747
14866123 147 16754374913149474450
15295992 7 18262253148510327321
15442244 35 18339364054581105752
17041 49 18270690748643311008
17804303 29 18261395486016488127
17980427 23 17489304118888385272
18186145 218 18341908397950557685
19591789 44 16035219490300458000
19786989 88 17631184141579602173
20369508 70 18411139112748503582
20645477 70 18130232643879202383
20671657 1 18412547638751811856
20671657 53 18269840826418680178
21524375 3 17626952233210128832
23402539 116 18057030325272095311
23419403 2 18043787863204323708
23557571 272 15984552100406765961
23559900 14 18411694391863967106
3286 77 18335984177428086589
5104073 3 18409455812734884723
7364860 26 18411138060818853280
77188 2 18267583512394546448
81228 2 17482290218482520488
81539 233 18126853922057113436
9709674 26 18335139846966636267
9981440 41 17905321080787101176

> <PUBCHEM_SHAPE_MULTIPOLES>
314.38
7.9
3.13
1.17
5.41
1.95
0.97
-2.34
-1.06
-5.01
-1.24
-0.81
0.14
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.036

> <PUBCHEM_SHAPE_VOLUME>
194.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001504 (Aminoparathion)

Structure for BMDB0001504 (Aminoparathion)