SynCED: Showing structure for CHEM024335: Harmine

5280953
  -OEChem-09042102483D

28 30  0     0  0  0  0  0  0999 V2000
   -4.3272    0.1149    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095    1.3213   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -0.0073    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -0.8053   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.7768   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    0.5626   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.5181   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.9453   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.8383   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -1.7618    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -0.1789    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -1.5097   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785   -1.3073    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    2.3663   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854    1.4949    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.3317   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -2.8810   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    1.9141    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -2.8211    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -2.3080   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -2.0155    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4288    2.4366   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    2.8818   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    2.8810    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    2.0000    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7794    1.5443    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    2.0007   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280953

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.16
15 0.14
16 0.28
17 0.27
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
3 -0.62
6 -0.15
7 -0.15
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
5 2 4 5 6 7 rings
6 3 5 6 8 11 14 rings
6 4 7 9 10 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
005094B900000001

> <PUBCHEM_MMFF94_ENERGY>
44.735

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17257934793731988903
10608611 8 18409727391284180572
10967382 1 18410575067678440518
11132069 177 18411694413444038672
11471102 20 18411134714807286078
12251169 10 18410570665558605730
13140716 1 18408599279706648658
13380535 76 18412263938908461727
13675066 3 18113624490840365849
14144814 61 18411138038916872347
14325111 11 18410574023816725793
14415576 193 18409732897717045396
14897335 6 18411979195397887007
15196674 1 18410855485982569479
15219456 202 18409451426745151562
15442244 35 18267868289647076954
15536298 74 18341895207900100910
16945 1 18338797806266874182
18186145 218 17822005410813780750
19591789 44 15532791029238464510
200 152 17917706894590182383
20645477 70 18343021073088827743
21267235 1 18411146830720539655
21452121 103 18342728650926210456
21501502 16 18339637948887849750
221490 88 18336836380802824466
2334 1 18338799051860092074
23402539 116 18201709622889866429
23402655 69 18342455928475501405
23463225 33 18410011035541064142
23559900 14 18342736295925766386
2748010 2 18337957899726740262
335352 9 18338516335537651990
34934 24 18412256255385639690
474 4 17749956694789914380
495365 180 17631998819524024632
5104073 3 18408885165429877227
69090 78 18412821378750969799
7364860 26 18342176670303152574
77779 3 18410294726705016787
8809292 202 18333455356345112458
9709674 26 18411986879095055279

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.74
2.12
0.6
3.8
0.2
0
2.41
0
-0.84
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.964

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM024335: Harmine

Structure for CHEM024335: Harmine