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30819
  -OEChem-09032121123D

29 29  0     1  0  0  0  0  0999 V2000
    4.0771    0.0058   -0.3905 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -0.8518    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562   -1.5815   -1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044   -1.0746    0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    1.1770    0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -0.9728   -0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.4631   -1.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    1.5822   -0.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516    0.9920    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    0.6970   -0.4422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0312    0.4981    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.7854    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    1.3393    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.4067    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -1.2411    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.8836   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569   -0.7242   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    0.5542    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    2.0739    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730    0.8632   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -1.4421    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    2.3448   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.2468    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.5686   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    2.5522   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    1.4987    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -2.4943   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    1.8691    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -0.7214   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30819

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
18
33
23
25
17
26
9
15
13
29
28
22
12
8
20
2
11
14
16
4
34
27
3
19
30
6
35
24
5
31
21
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.51
10 0.33
11 -0.14
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.66
2 -0.35
21 0.15
22 0.15
23 0.15
24 0.15
25 0.36
26 0.36
27 0.5
28 0.5
29 0.5
3 -0.65
4 -0.57
5 -0.77
6 -0.77
7 -0.7
8 -0.99
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 3 4 17 anion
4 1 5 6 7 anion
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000786300000001

> <PUBCHEM_MMFF94_ENERGY>
1.4205

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.841

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18335135375805057904
11543360 7 17846782918583932352
11806522 49 18411979195429730577
12119455 92 15213013860325314722
12251169 10 10447927287184766481
12670546 177 18334581251930146534
12670546 56 13118273802300147800
13288520 33 18202846547872223607
13296909 8 11169916091468524963
14252887 29 10447926175009932228
14576447 43 18337382825033409891
14911166 2 18186804685954873490
17349148 13 18040995133528639656
17834072 33 18272089426692810796
1813 80 13470411097209423320
18186145 218 18261664926452669789
200 152 18272651242558419410
20432913 95 14189575221666520060
20645477 56 13912327875875929521
20645477 70 16733262340365690506
20871999 31 18411692180636018687
21267235 1 18410860979857690363
22094290 60 17418095386455230593
23379529 103 17912647101099365255
23402539 116 18260828168329051788
23402655 69 18261670364197751653
23557571 272 17131270143256660288
23559900 14 18202558480489998568
351380 180 13045940226865367599
4990 188 18273218573505122092
633830 44 17385729053941076314

> <PUBCHEM_SHAPE_MULTIPOLES>
313.5
10.24
1.5
1.07
3
0.01
-0.19
-0.49
-2.83
-0.79
0
0.28
-0.05
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.869

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <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:0xab9d5c8c>