NMPC 1255-methyl tiglate (5323652)
  -OEChem-12162305263D

 18 17  0     0  0  0  0  0  0999 V2000
    1.6188   -0.5884    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    1.5022   -0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.2542   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    0.5941    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -1.7157   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    0.3466   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    0.2655    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814   -0.1502    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    1.6427    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.9874   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -1.9988   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -2.3163    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168    0.6446    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.8058    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    0.7505   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    0.1592   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.9907    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    0.6691    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5323652

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
2 -0.57
3 -0.12
4 -0.29
5 0.14
6 0.71
7 0.14
8 0.28
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00513B8400000001

> <PUBCHEM_MMFF94_ENERGY>
12.5193

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18338519638303971345
14325111 11 18342176639842703657
15310529 11 16732978700392879654
16714656 1 18409728417986871822
20096714 4 18337677506881237109
21040471 1 18343589555176065983
23235685 24 18272367551188679779
23552423 10 18045781449104021038
29004967 10 17385444293488548480
5084963 1 18343864407439858793
5460574 1 9583514317511580449

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.02
1.32
0.67
0.17
0.33
0
-0.38
-0.75
-0.13
0.22
0
0
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
284.184

> <PUBCHEM_SHAPE_VOLUME>
96.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
