Showing structure for FDB008740 (Isopropyl benzoate)

13654
  -OEChem-09042104153D

24 24  0     0  0  0  0  0  0999 V2000
    1.4411    0.4869   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -1.6602   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    0.2601   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.5323    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -0.9100    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.1997   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.5548   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -1.1805    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    1.1217   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.8398    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.4624   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.4816    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    0.0284   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    1.4099    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    2.3638   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.8231    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -0.9125    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.8827    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -0.8620    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.2143    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    1.9050   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -1.6033    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    2.4908   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    0.7468    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13654

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
6
9
5
4
7
10
1
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.15
11 -0.15
12 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.28
6 0.09
7 0.63
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 5 hydrophobe
6 6 8 9 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
0000355600000003

> <PUBCHEM_MMFF94_ENERGY>
31.7362

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410854317672512677
11031198 65 17561084683097919388
11132069 177 18408321115970335789
12162725 195 18411135809860461680
12251169 10 18334007277122730138
12932764 1 17385718054725035902
13214271 11 18410855503531463645
13380535 76 18411980226438347759
14144814 61 18334575737265971632
14325111 11 18410292514670258796
15219456 202 18341900640733232055
15669948 3 18341890856803162470
15775835 57 18342459287408893616
16945 1 18411710889186544903
17846911 113 18342453721110289489
18186145 218 13183025115975682824
20201158 50 18341613685589111699
20528008 55 18408317787634191661
20645464 45 18339928117226325759
20871998 184 18270125741849240087
21028194 46 18412546504959469504
21501502 16 18410571769022361347
23402539 116 18337381725922533559
23463225 33 18334575733129324772
2748010 2 18265063427111061263
3248919 1 18060137591970628937
369184 2 18040151803736020587
6333449 129 18411699881274977519
7364860 26 18195528082292687574

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.47
1.6
0.73
2.24
0.11
0.01
1.28
1.18
0.14
-0.04
0.11
-0.1
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.795

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI