Cannabis Compound Database: Showing structure for CDB005851 (Hydroxyacenaphthalene)

12007733
  -OEChem-12282221563D

21 23  0     0  0  0  0  0  0999 V2000
   -3.2919   -0.8469    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -0.0063   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    0.3851   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521   -1.3768   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    0.8596    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -0.8375   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -1.9018   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    1.7327   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946   -1.9825   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    2.2341    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    0.2452    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    2.6576   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -1.1625    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -2.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    2.0789   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -3.0626   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    2.9765    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    0.8480    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    3.7221   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -1.6219    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -1.7761    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12007733

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.45
3 0.03
4 0.03
6 0.05
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
5 2 3 4 6 7 rings
6 2 3 5 8 10 12 rings
6 2 4 5 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00B7393500000001

> <PUBCHEM_MMFF94_ENERGY>
50.0059

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266459995387308103
11206711 2 18337112271841580542
11471102 20 18337949099523334671
12423570 1 11808094741820164992
12524768 44 18266738176113670194
13140716 1 18050567648868162786
16945 1 18338516446963993766
193761 8 18338517409242506820
20588541 1 18263927807213147062
20871998 184 18128811950238948942
21040471 1 17618221706936719206
21501502 16 18266180535029925066
22802520 49 17698170547504110022
2334 1 18338516339605642120
23552423 10 18261117318359540318
23559900 14 17119169829553701670
241688 4 18338517430553741896
2748010 2 18267302040942487982
528886 8 18195523924721536562
54173680 148 17977667511191230362
66348 1 18411135818550603500
7364860 26 18054230100688900664

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.32
2.8
0.61
0.1
1.06
0
-1.18
0
-0.46
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.06

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005851 (Hydroxyacenaphthalene)

Structure for CDB005851 (Hydroxyacenaphthalene)