NMPC 192-3-(4-hydroxyphenyl) methylpropenoate (79706)
  -OEChem-11122301303D

 25 25  0     0  0  0  0  0  0999 V2000
   -3.7984   -0.1297   -1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -0.0797   -0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    0.1627    1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.1033    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    0.0545    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -0.0255   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -1.1683    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    1.2334    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    0.0178    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -1.2134    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.1883   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.0351   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -0.1082   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    1.0402    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -0.6947    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    0.7940   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -0.9765   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -2.0916    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.1907    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -2.1729   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    2.1096   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022   -0.9328   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -0.2348   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118    0.8529   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919   -1.0047   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79706

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
16
2
10
8
4
3
12
11
14
9
5
7
15
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 -0.15
12 0.08
13 0.28
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
25 0.45
3 -0.57
4 0.14
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001375A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3841

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18410009957894461672
11471102 20 18335138696099458244
12251169 10 9583516525172269329
12500047 106 16660364804989942571
14251717 144 18411698772815037310
14252887 29 10663829580769262996
14576447 43 18201715167418566286
14911166 2 18408328791688550734
14993402 34 18201720656423479366
15477762 27 18343021073515874494
17834072 33 18060415858759854469
18186145 218 18334861627368816449
190213 19 18131631201105180347
19422 9 17775007890328181681
200 152 18343580733408296009
20279233 1 17458064859081328387
20645477 56 16226046683085516949
20645477 70 18187921720949607539
21119208 17 18342455949907983911
21256008 61 18131349717712731864
212847 35 16008739200017803932
22485316 2 15554449578422606996
23402539 116 17418096481540106544
23402655 69 18335136475364061053
29717793 49 17489871522696421045
3060560 45 18408882941016904766
4047638 21 15647054858998703550
4072396 5 18114449116461776610
42 15 12247680487179905463
522135 26 18410851049434203639

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
9.42
1.08
0.94
7.22
0
-0.08
-0.17
2.98
-1.02
-0.04
0.64
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.11

> <PUBCHEM_SHAPE_VOLUME>
145.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
