NMPC 406-4-Acetoxy-3-methoxystyrene (591597)
  -OEChem-11112300333D

 26 26  0     0  0  0  0  0  0999 V2000
   -1.9500   -0.1545   -0.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    1.9449    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -1.0083    1.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    0.7830    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -0.2712   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -0.5344    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    0.6513    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -1.4569   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.5886   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -0.6713    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -0.5701    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    2.9596   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.4032   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    0.3197    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    1.4825    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -2.2818   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -2.5194   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -1.6803    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    3.2773   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    3.8190   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    2.6016   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.6487   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497   -0.7217    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -1.0242   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.0951    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.3498    0.0650 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  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 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
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
591597

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
26
33
32
17
31
30
20
5
8
21
24
15
12
13
34
3
29
14
18
22
19
16
2
11
28
25
6
4
10
23
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 -0.18
11 0.66
12 0.28
13 0.06
14 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
25 0.15
26 0.15
3 -0.57
4 0.08
5 0.08
6 0.03
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
000906ED00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6045

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343023315087980195
10465860 250 18113333128532474243
10922049 32 10807935972535760317
11132069 177 18060412538998164714
124424 183 18187080676617192603
13140716 1 18126273375822874162
13214271 11 18341610434172469631
13380535 21 17911811175903307788
14252887 29 18271538536591189123
14943859 89 13254794642177886622
14993402 34 18130784598526643055
15309172 13 18060137639416145142
16945 1 17917999394621334838
17844478 74 18412265012887227234
193761 8 17836928901880820374
20201158 50 18334014986520812003
20388701 513 18337957774808652861
20871998 184 18271521992498192100
20871998 22 18271255927774468679
21061003 4 18411420643612471601
21130352 189 18409445929582625493
21339142 126 18342446020128309390
21501502 16 18124033425417666042
23402539 116 18411689989564706143
23493267 7 18041265574381146696
25610 137 18335421274925059476
2748010 2 17984982583920896998
3250762 1 17765721217367153303
537710 114 18338240470015251956
81228 2 18118984493882679073

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
6.22
2.06
0.89
1.09
1.82
0.07
-1.47
1.18
-0.39
-0.41
-0.28
-0.13
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.698

> <PUBCHEM_SHAPE_VOLUME>
154.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
