NMPC 974-DL-Norleucine (9475)
  -OEChem-12012313163D

 22 21  0     1  0  0  0  0  0999 V2000
   -2.3209   -1.5448    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.3924   -0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.7464    0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -0.3687   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.1860    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    0.3216    0.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8672   -0.5059   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.0138    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -0.2408   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -1.4447    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.2756   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    1.2635    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    0.0443    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    0.2136    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -1.5876   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -0.3439   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    1.0886   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -0.4941   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -0.1635    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    2.2037    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    1.8675   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -1.8988    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9475

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
38
27
15
35
31
36
25
6
5
30
32
34
37
29
23
8
9
33
28
16
13
1
7
21
18
24
12
26
4
3
20
19
22
14
10
11
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
6 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 8 hydrophobe
3 1 2 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000250300000002

> <PUBCHEM_MMFF94_ENERGY>
1.805

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271237313428178506
11062470 55 17458062655652231620
12897270 3 18411138026205965674
12932764 1 17385715907046300056
14325111 11 18341615884881412078
20201158 50 18273215283354633422
23552423 10 18187648058470292272
3248919 1 18271531922689173686

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
6.05
1.16
0.7
4.61
0.16
-0.01
-0.73
-0.51
-0.73
0.08
-0.04
-0.01
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
307.58

> <PUBCHEM_SHAPE_VOLUME>
107.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
