Showing structure for FDB013882 (Theaspirone A)

12443396
  -OEChem-12282200093D

35 36  0     1  0  0  0  0  0999 V2000
    1.4842   -0.2034   -0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -0.0587    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -0.1511    0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4489    1.1873   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -0.2521    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.0802    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.4406    0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8098    1.1994    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -1.3613   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.3380   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    2.4446    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -0.0513    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -1.3035   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    0.2388   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -2.6662   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -1.2722    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.3947    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    1.1628    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -0.3844    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -1.5235    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    2.0580    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    1.2916    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645    2.2404   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.4283   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    0.4919   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    2.4837   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    3.3583   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    2.4901    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -2.1711   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.1571   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.3148   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    0.0867   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -2.5700   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -3.4752   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -2.9799    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12443396

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
12 0.49
13 -0.14
15 0.14
2 -0.57
29 0.15
3 0.42
7 0.28
8 0.06
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00BDDF0400000002

> <PUBCHEM_MMFF94_ENERGY>
39.2708

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410859854227956307
11132069 177 18410005546319554976
12186901 62 18041844982986824198
12423570 1 13069306549387817890
12491281 212 18268732595886149592
13024252 1 15719395031498209764
13172582 1 18409443721737346347
13380535 220 18047194325840797487
13380536 243 18336260223560821247
14614273 12 18189049794151554445
14993402 34 18409448115536259031
15309172 13 18412829074936640971
15775835 57 18113056017337605068
15852999 172 17251419164554197597
16945 1 18411693301205829403
19010151 120 17240774968595187957
193761 8 17764027269486034823
200 152 15864064369350494280
20511035 2 17972893728419706059
21501502 16 17981327789800227795
22802520 49 17915180105348031692
228727 97 17822297872796778488
23175994 123 16845303726434745768
2334 1 17979351190274405499
23402539 116 18271799116820510646
23419403 2 16186003736158389855
23493267 7 17823136735464531579
23559900 14 18131073749648888246
2748010 2 18051134696737374863
3250762 1 17690001128732861223
5084963 1 17896316909552530632
528886 8 18412547617192559850
5337951 7 17346599690156341002
53812653 11 18343016726650203335
53812653 166 18130228138548205497
589210 1 17763464323711529747
68250623 7 17906738355438168260
7364860 26 17911520109895710985
77492 1 17821727234746278954
81228 2 17981861327807524138

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.43
2.1
1.23
0.85
0.25
0.01
0.08
-0.26
-0.43
0.44
0.36
-0.22
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.162

> <PUBCHEM_SHAPE_VOLUME>
170.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI