NMPC 138-2-(2,4- dihydroxy-5-prenylphenyl)-5,6- methylenedioxybenzofuran (15953774)
  -OEChem-10102316223D

 43 46  0     0  0  0  0  0  0999 V2000
   -1.1662   -0.2669    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -0.2109   -0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -1.8791    0.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    3.3211   -0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    1.5917    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    0.6477   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    0.7460   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -0.3334    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    0.9738    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    1.3384   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.1015    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -0.1526   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623    0.7511   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -1.1069    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -0.0997    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -1.2455    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.0604    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127    2.2515   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    1.3777    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    2.4526    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8187   -1.3060    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -1.7671   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -1.9730   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -2.6886   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -1.4629    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    2.1591   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688    1.4955   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.1035    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -1.9924    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791   -0.7650    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -1.7996    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    3.4443    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5974   -0.9450    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2455   -2.0878   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -2.1658   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    4.1174   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -3.0163   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -2.0282   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -3.5755   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776   -1.2301    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -2.2246    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338   -0.5693   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325    0.7575    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  1  0  0  0  0
  5 43  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15953774

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
5
7
18
13
22
1
10
2
11
14
21
12
17
16
4
9
19
20
6
3
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.28
10 -0.15
11 -0.14
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.28
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.56
22 -0.29
23 -0.28
24 0.14
25 0.14
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
32 0.15
35 0.15
36 0.45
4 -0.53
43 0.45
5 -0.53
7 0.09
8 0.14
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 23 24 25 hydrophobe
5 1 6 7 8 10 rings
5 2 3 12 14 21 rings
6 6 8 12 13 14 16 rings
6 9 11 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00F36F6E00000008

> <PUBCHEM_MMFF94_ENERGY>
56.3416

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.014

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 17388270197861502956
10692045 39 10015589346999222028
117089 54 17910963444250493358
12107183 9 18198072391471070769
12166972 35 18131351920777747649
12236239 1 17847061108037236169
12403259 118 11743535709698950200
12516196 113 18412260619373040914
12633257 1 15267051558633082272
12760667 363 18342739594296905083
13009979 54 18130515145195523544
13402501 40 18408041797215316634
13533116 47 18131631214011240072
13673619 4 18261114062547684637
13685833 64 18413670193158803202
13690498 29 18187645769242298078
13955234 65 18130780214124722000
14123256 34 18342745078949413550
14341114 176 18410293644494636081
14866123 147 17979072687162330745
14931854 50 17749953254605837634
15183329 4 18113894927730111467
15510800 12 18200595766615478966
17844677 252 18411703175256885425
1813 80 17916880027966554132
18222031 100 18412542085728350506
193927 3 18271810077782771554
19784866 240 18341899571312573665
1979834 28 18271795874632243176
200 152 18342734165759105257
20028762 73 18202561782814402078
20554085 129 12108076638805911156
20645477 70 18408880754730539512
21033650 10 16805882875266360573
21130935 74 18272090556506866171
21150785 3 14273743962524033971
21267235 1 18408887325735057826
21279426 13 18260819376868944965
21403212 168 8286198324297745508
21682296 61 18341617001509852527
221357 26 18333446538750503000
2215653 11 18334005104027553487
23522609 53 18119843289700134660
23559900 14 18260824955804544001
239999 70 18334009515154125930
3004659 81 17967530164707365506
335352 9 18260823762368008581
3421961 26 18412542124462248848
34797466 226 17676211316011794852
4073 2 17605274176199502643
437815 12 18412545388035883529
46194498 28 17895191147280386084
465052 167 18273217482794594782
5104073 3 18340477894114683097
543368 44 12035452735886632095
57816373 69 17632856438477951046
59682541 35 18200861926107479826
59755656 215 18113614569070942539
6823239 73 18333726923248574282
7970288 3 18339078160553266746
8863177 126 18261116326048619659
9709674 26 18115026449712292803

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
17.32
2.79
1.05
3.17
0.99
0.21
-14.52
2.04
-3.47
0.46
-0.46
-0.4
2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.025

> <PUBCHEM_SHAPE_VOLUME>
259.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
