NMPC 561-Agathisflavone (5281599)
  -OEChem-12012303583D

 58 63  0     0  0  0  0  0  0999 V2000
    2.6505    0.3958   -0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -0.6270   -0.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.6477    2.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -1.4975   -2.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -4.2544   -0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596   -2.9421    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408   -0.3653    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.1501    3.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    6.5770   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4512    0.8182   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.9077   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335   -1.5769   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -0.8998   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.2305   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -1.1353    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -1.4536    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -0.9415   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -1.3829   -1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -3.2449   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -1.0650   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -2.5680   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935   -3.5741   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -0.1479    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.4185    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.9972    1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -0.5043    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.2282    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -0.6601    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    2.7714   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052   -0.1583    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084    3.8466   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    2.9817    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2522    0.6024    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908   -0.5891   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    5.1243   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    4.2593    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    5.3307   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5771    0.9300    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4157   -0.2612   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1589    0.4982   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -0.9141   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -4.6156   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274    2.0289    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -0.5759    2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -1.5336    2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -1.7130   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -5.1081   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.7234   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    2.1664    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -2.1633    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291    0.9765    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377   -1.1891   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    5.9499   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    4.4143    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1440    1.5265    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8641   -0.6018   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    7.1952   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8122    1.3458   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 21  1  0  0  0  0
  6 50  1  0  0  0  0
  7 23  2  0  0  0  0
  8 25  2  0  0  0  0
  9 37  1  0  0  0  0
  9 57  1  0  0  0  0
 10 40  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 48  1  0  0  0  0
 32 36  2  0  0  0  0
 32 49  1  0  0  0  0
 33 38  1  0  0  0  0
 33 51  1  0  0  0  0
 34 39  2  0  0  0  0
 34 52  1  0  0  0  0
 35 37  2  0  0  0  0
 35 53  1  0  0  0  0
 36 37  1  0  0  0  0
 36 54  1  0  0  0  0
 38 40  2  0  0  0  0
 38 55  1  0  0  0  0
 39 40  1  0  0  0  0
 39 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281599

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.16
10 -0.53
13 0.08
14 0.09
15 0.09
16 0.08
17 0.08
18 0.08
19 0.08
2 -0.16
20 -0.15
21 0.08
22 -0.15
23 0.47
24 0.05
25 0.47
26 0.05
27 -0.14
28 -0.14
29 0.03
3 -0.53
30 0.03
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 -0.15
4 -0.53
40 0.08
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
46 0.45
47 0.45
48 0.15
49 0.15
5 -0.53
50 0.45
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.45
58 0.45
6 -0.53
7 -0.57
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 13 14 23 24 27 rings
6 11 13 14 19 21 22 rings
6 12 15 16 17 18 20 rings
6 2 15 17 25 26 28 rings
6 29 31 32 35 36 37 rings
6 30 33 34 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
998

> <PUBCHEM_CONFORMER_ID>
0050973F00000001

> <PUBCHEM_MMFF94_ENERGY>
137.1275

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.26

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18200034079117808285
10675989 125 18340205322726943992
11456790 92 18040431057903741417
11479125 193 18052256490851317889
12107698 1 18340485569695487185
12741549 16 17822568305903104398
12925494 130 18266457804980497657
13165053 68 18195523925766905783
13347071 3 17984992483657828761
13878862 14 18334845147822161493
13944108 23 18334580187153829956
14028597 1 17533492340906495618
14117953 113 18413112779961603988
14294032 229 16342598141113524179
14415360 78 18120364626237158228
14849402 71 18410858780539191717
15082195 135 18197201758529081295
15198563 99 18195269736801524372
15320295 198 18260553346563008189
15320295 44 18057598961973727031
15328829 1 17632856438857745711
15351339 4 17823410492385155024
15400415 2 17690283029287212185
15419008 47 17895472531904300765
15439362 3 18266737081024253544
15444296 8 17479186262671750302
15483637 11 17977665312205294412
15840311 113 17632286866407846890
16087824 20 18410293632106307908
18335252 114 18410848850669385157
19053607 189 17978782738189434097
19301679 30 17977377245261185490
19302320 297 18198078988920950881
19311894 1 17544755630082721049
20554085 129 16805319973158596259
21033648 29 17458625682656673139
22122407 14 18339374045033953505
23522609 53 17703249368750465785
23559900 14 18408604777354685867
23576562 1 18269844266666665334
249057 25 17989495100243239641
255183 451 17842283571107028822
3044373 193 18411422830309890575
397830 11 18115317795141288219
4625314 4 18410287035442184343
4760202 170 18337940205116070221
57527293 21 16878501371428669406
57527306 92 18343295964724569218
58902169 19 18202556289998675175
6086070 43 18339377343284149422
9961470 85 17912637197152369400

> <PUBCHEM_SHAPE_MULTIPOLES>
764.49
18.26
6.31
1.54
41.98
11.65
-0.29
0.94
2.39
-12.88
0.52
1.72
-0.82
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1750.513

> <PUBCHEM_SHAPE_VOLUME>
392.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
