NMPC 215-2-allyl-5-ethoxy-4-methoxyphenol (596924)
  -OEChem-10132317043D

 31 31  0     0  0  0  0  0  0999 V2000
    2.5655    0.6205    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -2.0014    0.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    2.1858    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -0.1712    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.3521    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.9636    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.2252    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -0.4692    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    1.1445    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    1.4062    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    1.3130   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -0.6586   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.9055   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -2.5606   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5239    0.1222   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -2.2536    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -1.3864    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    0.3130    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    2.4324    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    1.0758   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    2.3912   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -1.4951   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.4275   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    1.1316   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -0.1737   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    3.0197    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -1.7965   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -3.0222   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -3.3327   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -0.0743   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264    0.9654   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
596924

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
55
10
50
60
61
32
43
54
52
15
44
46
42
56
29
47
19
36
40
37
31
38
59
48
27
26
33
35
53
49
58
45
57
34
5
18
41
17
3
2
6
30
25
28
21
8
16
22
39
12
23
13
11
4
24
7
20
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 0.28
12 -0.29
14 0.28
15 -0.3
16 0.15
19 0.15
2 -0.36
22 0.15
26 0.45
3 -0.53
30 0.15
31 0.15
4 -0.14
5 0.08
6 0.08
7 -0.15
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00091BBC00000001

> <PUBCHEM_MMFF94_ENERGY>
48.9944

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18267868272235274725
11206711 2 18411699893938878913
12138202 97 17895475946239887203
12616999 72 18337096952094454367
13380535 76 18335143119947701274
14576447 43 18058150899673082047
14617773 55 18058736784440335457
14911166 2 18339079405581352157
14993402 34 17988639744220353871
15163728 17 16878240700639986430
16945 1 18340769337783775129
18186145 218 18267306615061962017
20645476 183 17387695135783035170
20645477 70 18411411779280384383
21501502 16 18268995284580773497
21637258 2 15554729970962252885
23114952 82 18115579340609720431
231179 274 17385438843222477172
2334 1 18338519633898358017
23402539 116 18271814535874864196
23402655 69 18337942429639571197
23419403 2 17253368710370893600
23493267 7 17386283310991675121
23552423 10 18263929825853207186
23557571 272 16950290641257071679
23559900 14 18261382300741599282
23598291 2 18057892342282828467
25 1 18261105309688950961
25147074 1 18268994180816422185
2748010 2 18265333910865502249
3060560 45 18270109240278401222
3071541 37 18333729122034627818
57096353 35 18413107268637458837
58051976 378 18409730668597370236
7364860 26 18269844120922431226
8030462 33 18341611507987997281
81539 233 18114180856598704050

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.04
2.16
1.06
1.02
0.79
-0.26
-1.27
-3.88
-1.27
-0.04
0.33
0.01
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.704

> <PUBCHEM_SHAPE_VOLUME>
169.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
