NMPC 1248-Methyl caffeate (689075)
  -OEChem-12162305083D

 24 24  0     0  0  0  0  0  0999 V2000
   -3.7992   -1.7172    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    0.9641    0.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    0.7977    0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -1.3726   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.1489   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -1.1247    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.1966   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.7550    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    0.5904    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    1.5663   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -0.5342   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    0.2862    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165   -0.2292   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.4805    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.1772    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    1.9888   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    2.6176   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.5756   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    1.3261    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -1.2835    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    1.9321   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    0.1618   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -0.2976    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138    1.3831    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
689075

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.45
21 0.45
3 -0.43
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000A83B300000001

> <PUBCHEM_MMFF94_ENERGY>
35.2145

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259700086605437053
10608611 8 18340765944976090156
11132069 177 18334577927678330013
11401426 45 18260827098839990557
13214271 11 18342455954545803743
13897977 58 18408888459917939628
14325111 11 18411136909662161814
15196674 1 18410856546950404310
15219456 202 18202007590198290798
18522853 276 18411138030617347800
200 152 17561357383820408693
20279233 1 18273501160804600478
20510252 161 18342741792887670225
20645477 56 18409448072375823253
20645477 70 17632298904979443422
22485316 2 18410572877266355002
2297311 6 18342752822838491900
23402539 116 18408597084756599854
23557571 272 18272661176875784438
23559900 14 18340485578454304734
3545911 37 18411420592473725652
42 15 18334011675401421178
4214541 1 18410573964082868008
449060 50 18411136940022514012
5104073 3 18411418384623282962
573450 72 18113886140147785768
77779 3 18411420596752738710
9709674 26 18410018740770980574

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
9.89
1.47
0.62
9.43
0.1
0.01
-0.69
-0.85
-1.07
0.02
0.04
0
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.538

> <PUBCHEM_SHAPE_VOLUME>
151.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
