NMPC 297-3-(3, 4,5-trimethoxybenzoate) (15956)
  -OEChem-10132317333D

 30 30  0     0  0  0  0  0  0999 V2000
    2.9240    0.3372    0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    2.4561    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -2.2445    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    0.4638    0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592   -1.6268   -0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.1105    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    1.1804    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -1.1911    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.3526   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    0.9488   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -1.4226    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -0.5941   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    0.9629   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    3.4922   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -2.8654   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.3450    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    1.7499   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.4405    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    0.5609   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    2.0408   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    0.7598   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    3.5606    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    3.3927   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    4.4384   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -2.1502   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -3.2822   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -3.6806   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    1.2606    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -0.5041    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.2323   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15956

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
8
11
6
3
13
7
10
4
12
2
1
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.28
15 0.28
16 0.28
17 0.15
18 0.15
2 -0.36
3 -0.36
4 -0.43
5 -0.57
6 0.08
7 0.08
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00003E5400000005

> <PUBCHEM_MMFF94_ENERGY>
75.5674

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410011030913618561
10980938 120 18410008831985451515
11471102 20 18408880737613954295
116883 192 18052818048533091318
13140716 1 18120931964918973680
13380536 305 18193276523170854432
14178342 30 18198321030974364771
14648413 74 18263082283098357331
15042514 8 16895391690353741426
15442244 35 18269275660462535801
15490181 8 18120930878487504283
15536298 74 18271806787358138714
161256 15 18267866086487252458
16945 1 18337668732120568163
18186145 218 18267298910127977301
193761 8 18049721815621527320
20339313 130 18339646629201442867
20511035 2 17609220404772263496
20588541 1 18261395576258033698
20645477 70 18338793421406296327
20711985 365 18049720719982685309
20871998 22 18196932171657959402
21041028 32 18265048024888761129
21501502 16 18196097629563223824
21524375 3 17612299054162155137
22289505 5 18263068960337022429
2255824 54 18193554690854039629
2334 1 18337386037346719688
23402539 116 18343016744505383924
23419403 2 13779933477446714283
23557571 272 17696475083948546302
23559900 14 18268439108957089548
23598291 2 18201994392254556543
25 1 18261392303382197332
2748010 2 18193543480967992796
3060560 45 18267296719678566078
3071541 12 18121782999825372972
3071541 250 18266747883035327222
34934 24 18412538808283012717
53812653 166 18340483456186592312
54173680 148 17545036000825412955
63268167 104 18410293597149606817
7364860 26 18413669131879621595
7832392 63 18413668024215896077
81228 2 17760357795314705010
84936 182 17913206743932990025

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.98
3.17
0.71
5.51
1.24
0.03
-0.99
0.43
-2.16
0.38
-0.14
-0.11
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.221

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
