NMPC 1254-Methyl salicylate (4133)
  -OEChem-12162305203D

 19 19  0     0  0  0  0  0  0999 V2000
    2.1225    0.8667   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -2.2538   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -1.2425    0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.0737    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.9641   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    1.3872    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -0.6885   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    1.6627    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    0.6249   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -0.1918    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.7256   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    2.2165    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -1.4870   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    2.6849    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    0.8395   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -2.8311   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -0.1135   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.5832    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9852    1.6444   -0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4133

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.45
2 -0.53
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000102500000001

> <PUBCHEM_MMFF94_ENERGY>
31.1415

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18343306989404256142
12897270 3 18411701027736060772
13024252 1 14201392807165267797
13380535 76 18411698777294666390
14325111 11 18410575041718921056
15775835 57 18336271154047166296
16945 1 18339073908038927137
20645464 45 17559937939862456626
20871998 184 18129668641543093247
21040471 1 18341044146907886603
23402539 116 18271798059910422357
23552423 10 18264767649550616587
23559900 14 18272655675882956364
241688 4 16466148909252812347
2748010 2 18338800005063107693
369184 2 16008742528548853985
5084963 1 18058444292545397467
528886 8 18411414012330581697
6333449 129 18341893038641130952
7364860 26 18270115696052408458

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.34
1.8
0.65
2.75
0.44
-0.01
-1.16
0.38
-0.49
-0.01
0.05
0
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.305

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
