Showing structure for FDB011528 ((S)-Valerianine)

182008
  -OEChem-09042105263D

28 29  0     1  0  0  0  0  0999 V2000
    2.9953    0.4497   -0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -2.4923   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.6433   -0.4045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6822    1.9516   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    1.7459    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -0.3523   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    0.2667    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301    0.6593    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552   -0.4791    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -1.7226   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    0.1385    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.8523    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    1.0436   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    0.4576   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    2.8367   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    2.1147   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    2.0298    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    2.3119   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.8514    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917    1.4372    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443   -0.3023    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239   -2.2552   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.0468    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -0.5549    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -2.5140    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    1.2598   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    0.3573    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    1.9826    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182008

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.16
11 0.42
12 0.16
13 0.28
2 -0.62
22 0.15
25 0.15
3 0.14
5 0.14
6 -0.14
7 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002C6F800000001

> <PUBCHEM_MMFF94_ENERGY>
36.255

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.382

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411695521646107104
11206711 2 18267847549192151543
12346645 44 18271250417426399505
13024252 1 17095518543257680795
13380535 21 18342181046200016202
14614273 12 18261383412768447812
14648413 74 17616249183034492521
14993402 34 18411411843525097557
15309172 13 18411142415762860185
15669948 3 18338226185032880162
15775835 57 18409730660060157088
16945 1 18339347617804495849
17990270 104 17618216209505401827
19973954 147 17833828270627086385
20511035 2 17263540133625898669
20645477 56 18411138074015361704
20871998 184 18270966876433366855
21501502 16 18341604902233844062
21524375 3 18411131407719605786
22802520 49 18201454557720007854
2334 1 17905881831580038065
23402539 116 18342729733147101644
23419403 2 16981023030393553399
23552423 10 17906445533310777383
23557571 272 17984154913922119116
241688 4 15962579146494167107
2748010 2 16901011298551677007
369184 2 16081081550329369353
458136 41 18270133296379936339
528886 8 18411694396137594945
53812653 8 18410572851406939016
6333449 129 18341327898412462356
7364860 26 18053098424262229942
81228 2 17979900924202377402

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
5.1
2.24
0.78
4.06
0.88
-0.05
-2.63
-0.12
-0.45
0.23
-0.14
-0.08
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.627

> <PUBCHEM_SHAPE_VOLUME>
147.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI