NMPC 263-2-Methyl-5-(3,4-methylenedioxycinnamoyl)pyridine (5377776)
  -OEChem-10132317233D

 33 35  0     0  0  0  0  0  0999 V2000
    4.0122   -2.1624   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.6086    0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    2.5292   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -1.6602   -0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   -0.8828   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    0.0044    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    0.8928   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -0.4693   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    1.3542    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    1.7993    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -1.9810    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    1.3790   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    0.4909   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.6570   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    1.3178   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    1.0422    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268   -1.0982    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397    0.2344    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -0.8441   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132   -1.9943    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.2024   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    2.0497    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    2.8601    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -2.3367   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -2.5853    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    2.4446   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -0.3952    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    2.0897    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701    0.6454    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -1.3387   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739   -3.0130   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444   -2.0397    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364   -1.6281   -0.3335 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 11  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5377776

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.15
11 0.56
12 -0.18
13 0.09
14 -0.14
15 0.47
16 -0.15
17 0.17
18 -0.15
19 0.16
2 -0.36
20 0.14
21 0.15
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.62
5 0.08
6 0.08
7 0.03
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 5 6 11 rings
6 4 13 16 17 18 19 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00520EF000000001

> <PUBCHEM_MMFF94_ENERGY>
59.897

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18410564102754450493
11578080 2 16843303848012743194
12107183 9 17838626556429329433
12596602 18 17560804350624896355
12633257 1 16486972946803018677
12916754 54 18409731750713299041
13073987 5 18343866632117231153
13167823 11 18411698781272830249
13288520 33 18408604760480349053
13402501 40 18410857663547274043
13533116 47 18341333395791396353
13551218 46 18413672422389391191
13685833 64 18334298708224172539
13955234 65 18271238456380720144
1420 369 18335139799695011311
14216079 64 18409729586962255495
14251751 18 18410856534012443148
14341114 176 18343023272486564296
15196674 1 18411136939410389269
15352361 1 18409449197841650253
15880784 105 18341898502060954705
17492 89 18268147565812041758
17844677 252 18411987957237348049
17857418 61 18410854352037246399
1813 80 17603585248629277509
18222031 100 17167861971896454588
19141452 34 18413109463898457949
193927 3 17894639183837021833
20028762 73 18342173367047021614
20403669 9 18411986853425225087
20645477 70 18335138691978518864
21065198 48 18272094902502125137
21197605 99 18270121343381223022
21267235 1 18413112741090406110
22950370 63 18410578405058264913
23402539 116 18260827090387413925
23522609 53 18120689930786029012
23559900 14 18410283709982521025
239999 70 18202571674808828078
26918003 58 18131348579224839977
2838139 119 9223231823568987931
2871803 45 18113612387221605619
3004659 81 18113898273140343556
314194 84 18269274732786445029
3421961 26 18341328989345361384
351380 3 18333730217129995035
4073 2 18187932832008416483
4214541 1 18411699846710062913
465052 167 18273218573837535782
5104073 3 18273211976124425104
559249 180 18409446969470996383
5718773 13 18189047621526473930
5924683 9 17417238961945714671
59682541 35 18342729763659986792
7495541 125 17989200469301828664
77779 3 18411981351482441312
7970288 3 18265614480348697779
9709674 26 18334017228340402480

> <PUBCHEM_SHAPE_MULTIPOLES>
389
15.83
2.31
0.67
4.68
0.23
0.01
9.02
2.11
-0.3
-0.1
0.14
-0.03
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.883

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
