NMPC 1519-Tectochrysin (5281954)
  -OEChem-12162311163D

 32 34  0     0  0  0  0  0  0999 V2000
    0.3418   -0.6586   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -2.1680   -0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    2.5033    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    3.2443    0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.9731    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.3400   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    0.3729    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    2.0695    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    1.2386    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -1.3982   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.0811    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    1.6747    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -1.1373   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    0.1782   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7289   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -1.3225    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959    0.3003   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -1.7511    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318   -0.9396   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -3.4874   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -2.3983   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    2.4781    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    0.3754   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    1.6912   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -1.9723    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    0.9295   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -2.7158    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   -1.2737   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    3.1536    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -3.7281    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -3.6455   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -4.1812   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281954

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.15
11 0.03
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 0.05
8 0.47
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CONFORMER_ID>
005098A200000002

> <PUBCHEM_MMFF94_ENERGY>
71.0804

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335138669992076939
10319926 262 18198319799125730002
10369192 42 16984031479460293120
10411042 1 18267304420866598951
10616163 171 18411982425493388222
10906281 52 18200042742104033949
11045515 52 18113334232271017613
11046707 91 18413107268579267426
12107183 9 17686897224877786522
12236239 1 17967255269161713804
12403814 3 17676773059100758133
12553582 1 18268701882485734687
13140716 1 18343021103354162793
13167823 11 18335139778489596426
13288520 33 18412829079458331614
13760787 19 18261676978373222634
138480 1 15817064271721708113
14576447 43 18335138752097849342
14790565 3 17979923700725756089
15042514 8 18411422774232534113
15196674 1 18410012130931758932
15250474 111 18261946354649503386
15352361 1 18338796822466422175
17492 89 18337673019042105922
17804303 29 18272088313985057921
18681886 176 18410856578022451634
19141452 34 18337675209031743605
200 152 18259704510421556794
20281475 54 18408602569651324168
20291156 8 18338796818134226319
21267235 1 18409457985207815178
221490 88 18047193230713996131
22950370 63 18338523035428339435
2297311 6 18272381849667545484
23366157 5 18115304630534132636
23402539 116 18410570661158072156
23557571 272 18202009797874524556
23559900 14 18341888546849196488
238078 22 18411987974453653232
3004659 81 18114176441430378542
335352 9 18266458706939772461
3421961 26 18051976119390616323
4214541 1 18409730621405379892
465052 167 18198912602632434375
474 4 17386301986285126428
5104073 3 18341891883795887776
54173680 148 18411417302386397577
559249 180 18190174590489432018
573450 72 18335413531067363562
633830 44 16588314843262003220
67856867 119 18333448764540893228
77779 3 18409450267647229062
7970288 3 18268706289054160975
8863177 126 17609507373466866595
9709674 26 18198627640252646358

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
10.02
3.1
0.67
7.79
0.19
0
5.34
0.55
-3.71
-0.11
0.27
0.04
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.839

> <PUBCHEM_SHAPE_VOLUME>
206.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
