NMPC 1169-Kaempferide (5281666)
  -OEChem-12162301563D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.3988   -0.8569    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    2.6896   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5289    1.6708   -0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    2.8072   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944   -3.0753   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907   -0.6351    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    0.4638   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -0.7578    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.3099    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.0617    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    1.5496    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    1.7055   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    0.5039   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.9495    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -1.9139   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -0.6895   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -0.0148    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.0961   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -0.2490    1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -0.3304   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -0.4069    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -0.7870   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -2.9046    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -0.6599   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    0.1056    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.0393   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3304   -0.3075    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   -0.4435   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.4511   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264    2.4301   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434   -2.8651   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157    0.1278   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -1.6644   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -0.9616   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281666

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.03
11 0.09
12 0.47
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.57
5 -0.53
6 -0.36
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
6 1 7 8 9 11 12 rings
6 10 17 18 19 20 21 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0050978200000001

> <PUBCHEM_MMFF94_ENERGY>
75.338

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197755775171697090
10411042 1 18266460000547860927
10595046 47 18334017203345941790
10616163 171 18410292497385336323
11045977 3 18131343111858085968
11046707 91 18409447007519099123
11315181 36 18260831505655719308
11524674 6 16773794783945721382
11545043 162 18130786776117377242
11796584 16 18269838615038615062
12107183 9 17540525821914677090
12236239 1 17676489415460416010
12390115 104 17984708814132112737
12553582 1 18334850645506926603
12788726 201 18188206481549789936
13140716 1 18339923822549433737
13288520 33 18411420626638317719
13540713 4 18194104434553288921
13740256 8 18411139181441456970
13782708 43 17775004570804356798
14386348 63 17917994958178574510
15042514 8 18410014351667240859
15196674 1 18410574032433352465
15537594 2 18114184107509068211
16752209 62 18261383455923849019
16945 1 18410008806774940273
17138139 8 17532644840031115610
17492 89 17908140233228585927
17804303 29 18413103978924709561
18186145 218 12324235044904434421
18681886 176 18335421305517162862
18927931 339 18412829092454367327
19141452 34 17774722060497811047
200 152 16660362563164641612
20028762 73 17985265420577476863
21033648 29 17274808143419596658
21065201 7 18341326700359349058
21267235 1 18336551603191331587
2297311 6 18413113857280730062
23175994 123 17132112429487958816
23366157 5 17897725606975580277
23402539 116 18408882932268532654
23557571 272 18201441320694189276
23559900 14 18342172254839661768
26918003 58 16988844981777516018
3004659 81 18114178674327835638
335352 9 18410008845793402885
34797466 226 18130518500566892180
4214541 1 18411136922315072012
474 4 17024041535026791156
5104073 3 18341612663197219441
559249 180 18261670389598478698
59755656 215 18340488850934937862
602551 16 18412539916690829194
67856867 119 18188777266272716796
6823239 73 18343294886498094816
7495541 125 18131631206043810504
7970288 3 18266739262836445967

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
12.23
2.35
0.94
11.49
0.41
0.11
-5.65
-1.39
-3.81
-0.09
1.25
-0.08
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.805

> <PUBCHEM_SHAPE_VOLUME>
221.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
