NMPC 337-3-Allyl-6-methoxyphenol (596375)
  -OEChem-10152314393D

 24 24  0     0  0  0  0  0  0999 V2000
    3.0103   -0.2364   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    2.2617   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    0.0980    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    0.2137    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    1.2438    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -1.1559    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    1.1356   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -0.1183   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.2641    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.1388   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.5534   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263   -0.7633   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -0.5578    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    1.1690    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    2.2244    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -2.0558    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -2.2694    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    0.8820   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    2.0008   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -2.1756   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -2.0181    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -1.4597   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.7549   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -1.5208    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
596375

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.29
11 0.28
12 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
23 0.15
24 0.15
3 -0.14
4 0.28
5 -0.15
6 -0.15
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 donor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0009199700000005

> <PUBCHEM_MMFF94_ENERGY>
33.9246

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341335509099954530
11206711 2 18188215273363415445
11401426 45 18410848828704009570
11769659 78 17917427579755363191
11806522 49 18343860026277843666
12032990 46 18410300176712820266
124424 183 17676488328348614666
12932764 1 17240480329939074915
13380535 76 18193273220404236072
13690532 89 18411980234780349382
14128692 85 18202280295094148553
14251717 144 18411415128774184759
14325111 11 18337109072592201913
14350558 41 17060625485973832663
14897335 6 18267865180048835864
14911166 2 18333735706055962294
14993402 34 18412266116556958262
15477762 27 18341892995665149399
16945 1 18335711524129514002
18186145 218 18113891672355825869
19422 9 18131071571667887575
201361 129 10737278026497850031
20201158 50 18334579018700347403
20645477 70 18411696617205698071
20671657 53 18411420574771565189
20715346 28 17677904602610114065
21293036 1 18333450936749554374
221490 88 18264211490215024307
23402539 116 18269833117058099798
23402655 69 18409724046174557317
23557571 272 14835857135634761489
2748010 2 18119544372818159914
7364860 26 18272087257681747920

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.19
1.69
0.78
3.34
0.53
-0.02
-2.31
1.72
-1.23
0.1
0.36
-0.05
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.946

> <PUBCHEM_SHAPE_VOLUME>
136.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
