NMPC 1487-Sinapinic acid (637775)
  -OEChem-12162311053D

 28 28  0     0  0  0  0  0  0999 V2000
    2.7115    2.1823   -0.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -2.5326   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -0.3997   -0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576   -0.6320   -0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    0.7231    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.2705    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    1.1221   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.2563   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -0.1797   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    1.3471    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.0312   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    0.5052    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.3629   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    3.4796    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -3.2272    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -0.0084    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.3389    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.8958   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.4613    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -1.3120   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.4598   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    3.5980    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    3.7239   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    4.2008    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -3.3324    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -2.7043    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -4.2248    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137   -0.4284   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  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
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637775

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 -0.18
13 -0.14
14 0.28
15 0.28
16 0.71
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.45
28 0.5
3 -0.53
4 -0.65
5 -0.57
6 0.03
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 16 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0009BB4F00000004

> <PUBCHEM_MMFF94_ENERGY>
62.2669

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18412823603375074565
11265709 11 18048597023679409090
11471102 20 18410855481608494052
12532896 13 17979353385008092124
13140716 1 18265892639187760096
13380536 305 18338803415720938228
13862211 1 18410853218883733782
13955234 65 18409730677292748331
14251717 144 18412543232136296375
14576447 43 18342729745995314191
15442244 35 18196658384878242161
16945 1 18410011026966791374
18186145 218 18407760348303198197
20645477 70 18342740723831268631
20871998 22 17982453698397654070
21054139 6 18055338391451551711
21499 59 18194398020773213637
21524375 3 18127690641636477148
221490 88 18337399330529489843
2255824 54 18412546526328785078
22854114 111 18412265064321593149
2334 1 17978794833032434558
23402655 69 18341612595010518005
23532345 1 18409449228323276177
23558518 356 17614277097746021864
257057 1 17976252440021331042
2748010 2 18048049741887521886
3060560 45 18410858797808387700
3071541 37 18334583464218118340
3091708 16 9183400923973144784
33824 294 18409447015908807499
474 4 18338795748798418817
581208 293 18412539942249447713
58807428 26 18195504086963922656
633830 44 18200321051157266701
7364860 26 18411982455531226762
81228 2 17260462574867900816
81539 233 18261108637961674788
8272917 22 18412833481873689021
84936 182 18058451070030846913
9999458 23 18336549408104035724

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
7.5
3.16
0.74
11.87
0.21
-0.04
-0.01
0.27
-4.71
-0.55
0.25
-0.16
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.887

> <PUBCHEM_SHAPE_VOLUME>
172.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
