Showing structure for FDB013483 ((3R,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone)

12367052
  -OEChem-12282200083D

34 35  0     1  0  0  0  0  0999 V2000
   -0.2754   -1.1984   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -2.4139   -0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.6339    0.8030 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7420   -0.5519    0.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5503   -0.1058    0.7047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0393    1.5942   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -0.2322    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    1.9727   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.7267   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    0.6941    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -1.5005   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -0.1447    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134    0.6740   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4920   -0.1483   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    1.2040    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -1.0443    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -0.5447    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    2.5040   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    1.1425   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -1.1531    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    0.2238    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301    2.5214    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456    2.6422   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.2225   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    1.0119   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    1.0415   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    1.5778    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.0151   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.5267    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    1.0393   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    1.5530    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201   -0.5006    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056   -1.0200   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357    0.4563   -0.6313 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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  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
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12367052

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
4 0.06
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
5 1 3 4 5 11 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00BCB4CC00000001

> <PUBCHEM_MMFF94_ENERGY>
12.8728

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409168796590939512
11031198 65 18342459248627535343
11471102 20 18408040714687898405
116883 192 18050566235951003381
12346645 6 18409729568879975052
12616999 72 18342176665670724551
13380535 76 18408887360158411603
13380536 305 18340769342311045584
13836976 161 18411981386031674911
14251717 144 18411699868142233743
14415576 193 18335140899286124285
14911166 2 18411146844116787388
14993402 34 18411144645009155124
15048467 5 15357704106621506996
15477762 27 18340485578042802611
15775835 57 18189057649905422428
16945 1 18339940246234997368
17134986 127 18264494068866311988
17834072 33 18410852201197452751
18186145 218 18129957795810598184
20606313 2 18334295361700902253
20645477 70 18408884002021571579
20708731 107 18341896255529340271
22289505 5 18188479186730802709
22713019 99 18200890512786965164
231179 274 17749102305340314357
23402539 116 18040424504126207015
23402655 69 18411132516253749861
23557571 272 16226038964987088549
2748010 2 18123201361577556808
3060560 45 18412548725494394396
3071541 37 18408891728329919174
4047638 21 18113620100977763337
449060 62 18186803607781302317
4990 188 17489875946523090421
5281201 14 18263362504292959149
528886 8 18410575123803165872
58051976 378 18412544314710771503
81539 233 18259706717765715174
8272917 22 18342182111984596671
9999458 23 16660642977410939816

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.74
1.8
0.87
12.5
0.33
0.05
-1.29
-1.23
-1.56
-0.49
-0.3
0.05
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.695

> <PUBCHEM_SHAPE_VOLUME>
162

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI