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599
  -OEChem-09032120153D

17 16  0     1  0  0  0  0  0999 V2000
   -1.2660   -1.6338   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.3908    0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -1.4583    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -0.0676   -0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -0.2806    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    1.6049   -0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.4241    0.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0367    0.4099   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -0.3106    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.2963    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    0.4732   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -0.7179    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786    0.6954   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    1.3255    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -1.4023   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    1.8437    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    0.1911   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
599

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
23
26
24
18
3
7
12
5
9
17
15
16
25
4
21
22
6
14
11
1
13
19
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.66
11 0.72
15 0.4
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.65
6 -0.57
7 0.34
8 0.06
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 2 4 10 anion
3 5 6 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000025700000002

> <PUBCHEM_MMFF94_ENERGY>
10.7989

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.812

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17458064867644817636
10857977 72 14851613184658307861
12162725 195 18413109463291978269
12932764 1 16226036829982270530
14144814 61 18409448059532885672
14325111 11 18335422421533517476
14390081 3 18342176691150449561
15775835 57 18340210691614658377
20645464 45 16732986409943507235
20711983 171 18131356267469507285
23402539 116 18060409219030558845
23552423 10 18198907998516773783
3248919 1 18342176669664946502

> <PUBCHEM_SHAPE_MULTIPOLES>
191.16
5.56
1.36
0.73
0.1
0.06
-0.01
-1.15
0.34
0.11
-0.01
-0.24
-0.05
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.119

> <PUBCHEM_SHAPE_VOLUME>
112.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xae97e524>