Showing structure for FDB002475 (Dillapional)

92475849
  -OEChem-09042102593D

29 30  0     0  0  0  0  0  0999 V2000
    3.1108   -0.2660   -0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -2.3959    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    2.1562   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.9708    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.1497   -1.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.1811   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -1.3973    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.9653   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -0.3884    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    0.8541    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -1.5341    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.6719   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -0.5087    1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    2.4952   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -0.7553    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    2.7309    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191   -0.9241   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4222   -2.5026    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -1.7827    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -2.1105   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -0.3891    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    3.4778   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    2.5471   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    1.7641   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -0.8350    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    3.5597    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    3.1444    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666    2.1214    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -0.8411   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  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
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92475849

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
17
13
7
4
5
12
3
8
6
16
9
10
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.08
11 -0.15
12 0.56
13 -0.18
14 0.28
15 -0.14
16 0.28
17 0.5
18 0.15
2 -0.36
21 0.15
25 0.15
29 0.06
3 -0.36
4 -0.36
5 -0.57
6 0.08
7 0.08
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
058311C900000001

> <PUBCHEM_MMFF94_ENERGY>
67.5546

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18261682467093572206
11578080 2 17631431454666464313
12202030 40 15482130304980996149
12423570 1 17843710792690694483
13140716 1 18120952851809145010
14181834 199 18116981381259760748
14617773 55 18199771213723084865
15906896 17 17983021046645025825
16945 1 18335435589908710434
18186145 218 17894624881574879011
200 152 18411694361772997350
21501502 16 18193566562576104210
21639500 275 18190463942182670119
22112679 90 17845952796016092185
22802520 49 17894906356583147501
23114952 82 17894914082817785197
2334 1 17688892134039017274
23388829 49 18412832373592707136
23402539 116 18337670807012291458
23419403 2 17401142050847157304
238 59 17830997393500539487
2748010 2 18119259371894949266
3071541 158 18040722497483867302
5255222 1 16967755524075312610
6992083 37 17906470839026334464
7471813 234 18201144525284011389
81228 2 18119527626672023370

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
5.1
2.87
1.4
1.86
1.73
0.49
-2.96
1.95
-1.16
-0.05
1.07
0.52
-1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.376

> <PUBCHEM_SHAPE_VOLUME>
179.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI