NMPC 199-2,6-dimethoxy-4-(2-propenyl)-phenol (524975)
  -OEChem-10102317143D

 30 30  0     0  0  0  0  0  0999 V2000
    1.7301   -2.3830    0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    2.4064    0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.0230    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -0.0230   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -0.0109   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.0293    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    1.2027   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -1.2131   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -1.2017   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    1.2141   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.0119    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -0.0071    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.5779   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    3.5882   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.8483   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -0.8977   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -0.9196    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412    0.8407    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    2.1045   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -2.1246   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743    0.8916   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957   -0.8829   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -0.0134    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    0.9488    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.6664   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -3.6687    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -4.4189    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    3.6670    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    3.6690   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    4.4407    0.0895 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 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
524975

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
11
9
8
7
3
5
6
4
12
2
10
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.08
11 0.08
13 0.28
14 0.28
19 0.15
2 -0.36
20 0.15
24 0.45
3 -0.53
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000802AF0000000B

> <PUBCHEM_MMFF94_ENERGY>
47.4187

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337952401904630071
10967382 1 18410572885645130678
11471102 20 18410289216330534973
11471102 22 18335432261514589547
13140716 1 18266171927651609665
13380536 305 18339086007046345500
14251717 144 18410852179306222527
14790565 3 18338248136442802044
15490181 8 17908976948332868014
15501101 241 18260270728903008989
15906896 17 17480019035064775255
16945 1 18410564093889241431
193761 8 17690836766465789116
20511035 2 17752496622326006282
20559304 39 18412268315759535785
20645477 70 18334849516410666463
20871998 22 18124878949733299455
21041028 32 18122060905789086635
21501502 16 17978503470851130492
21524375 3 17985267627889083213
21665062 11 18196956399985182001
2255824 54 18411420652334138605
2334 1 17905884030455314863
23530152 11 18121786285559178935
2748010 2 18051678958924049052
31174 14 18335423448415797239
54173680 148 17473544646822927047
7364860 26 18411141337725958255
81228 2 17328004487282298896

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.08
3.62
0.7
7.78
0.06
0.02
-0.08
-1.02
-3.43
0
0.23
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.439

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
