ContaminantDB: Showing structure for CHEM012706: 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate

110655
  -OEChem-10101916203D

30 32  0     1  0  0  0  0  0999 V2000
   -1.3825    0.0720   -0.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.9455    0.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -0.8557   -1.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4613   -1.2376    0.8689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6463    0.4196   -0.8870 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0187    0.1796    0.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6776   -1.9087   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -1.0191   -0.4983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0778   -1.2376    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    1.7962   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    1.3345    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    2.2028    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -0.0123    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    1.2118   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -1.0072   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -1.7375    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591    0.4247   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    0.1947    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -1.9323   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -2.9195   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -1.9213   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -2.2238    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.4962    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.7943   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    2.5076   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    1.4557    2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    3.1124    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    1.2968   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    2.0971    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.1308    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110655

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.66
14 0.06
2 -0.57
26 0.15
27 0.15
6 0.14
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 5 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0001B03F00000001

> <PUBCHEM_MMFF94_ENERGY>
49.2378

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.381

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 17979366256687539833
12138202 97 8067729834192115698
12423570 1 14301962159509327710
12654215 9 18340200791446015661
12696612 119 18334572477491373373
12725867 57 18057884645532544630
13024252 1 11178267968855637432
14120999 15 17901701226625960636
14817 1 17332231010237841918
15557651 10 17116951521255393922
15775835 57 18056478576335133425
16945 1 18200860838472937746
20511035 2 18194115446342533602
21130352 189 18197774410380737175
21524375 3 17839177759626116016
230 275 18339639048525935093
23419403 2 17766807591122467936
2748010 2 18195796376082819132
305870 269 18270668900339647096
430814 3 17027692020398404732
5084963 1 18266746967953851627
63268167 104 18341619182999642177
81228 2 17476654078633604954

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.73
2.14
1.23
4.61
0.59
-0.02
0.28
-0.23
-0.77
-0.08
-0.43
0.03
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.734

> <PUBCHEM_SHAPE_VOLUME>
155.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012706: 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate

Structure for CHEM012706: 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate