nmpc 582-amentoflavone (5281600)
  -OEChem-12012304103D

 58 63  0     0  0  0  0  0  0999 V2000
   -2.5350   -0.2138   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416    0.1857    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    4.3994   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    2.0119   -3.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    3.1144    2.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    0.5589    2.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -0.1226    0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119    0.9017   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -1.7050    3.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -6.3533   -1.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.0711   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    1.0743    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    1.7369   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.4082    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    1.1072   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    1.4322   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    3.4005    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    1.7186   -2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    2.7380    1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    0.7834   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    3.7329    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -1.2267    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401    0.3376    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    1.0877   -2.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.3936   -3.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.0313    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.0586    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -0.1591    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -2.5712   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577    1.0385   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    0.6841   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595   -0.3137    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.7524    2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -3.5421   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -2.8779   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.1255    2.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   -0.9065    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -4.8120   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -4.1476   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -5.1147   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    1.4579    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    4.7682    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.8176   -3.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    1.3694   -4.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -1.8260    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.5174   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -0.9242    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -3.3391    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -2.1459   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    5.2490    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476   -1.1972    2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    1.9452   -3.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    2.3428    2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -5.5552   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -4.3781   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    0.2963   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -1.8979    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -6.8935   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 50  1  0  0  0  0
  4 18  1  0  0  0  0
  4 52  1  0  0  0  0
  5 19  1  0  0  0  0
  5 53  1  0  0  0  0
  6 23  2  0  0  0  0
  7 32  1  0  0  0  0
  7 56  1  0  0  0  0
  8 31  2  0  0  0  0
  9 36  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 17  2  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 20 30  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  2  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 32 37  1  0  0  0  0
 33 36  1  0  0  0  0
 33 47  1  0  0  0  0
 34 38  1  0  0  0  0
 34 48  1  0  0  0  0
 35 39  2  0  0  0  0
 35 49  1  0  0  0  0
 36 37  2  0  0  0  0
 37 51  1  0  0  0  0
 38 40  2  0  0  0  0
 38 54  1  0  0  0  0
 39 40  1  0  0  0  0
 39 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281600

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.16
10 -0.53
12 0.08
14 0.09
15 0.03
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.16
20 0.05
21 -0.15
22 0.05
23 0.47
24 -0.15
25 -0.15
26 -0.14
27 0.09
28 0.08
29 0.03
3 -0.53
30 -0.14
31 0.47
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 0.08
37 -0.15
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 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.53
50 0.45
51 0.15
52 0.45
53 0.45
54 0.15
55 0.15
56 0.45
57 0.45
58 0.45
6 -0.57
7 -0.53
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 acceptor
1 7 donor
1 8 acceptor
1 9 donor
6 1 12 14 22 23 26 rings
6 11 12 14 17 19 21 rings
6 13 15 16 18 24 25 rings
6 2 20 27 28 30 31 rings
6 27 28 32 33 36 37 rings
6 29 34 35 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>
994

> <PUBCHEM_CONFORMER_ID>
0050974000000001

> <PUBCHEM_MMFF94_ENERGY>
134.7783

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.26

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18272931639651384535
10462674 125 17618475011381580750
10622 236 18044087084485364727
10928967 22 18186794777961395306
11135926 11 16589159410442702964
11434127 23 16988854868850209122
11552529 35 18337099142617264300
12128747 34 17416426289408154158
12422481 6 17970917660810484883
12559416 138 17458053868550942330
131258 38 17040625661602271054
14040221 299 18130520668696863620
14068700 675 18126558149519363943
14395042 24 18339370777318689755
14674994 50 18189596350705326935
14705955 166 17345771702192931481
14856354 85 18343864420652166036
14950920 106 18341324578619618192
15320294 125 18260278451476051767
15361156 5 15359116841693389420
15484559 13 15440400299685403118
16728300 4 17967823739013222547
19319366 153 16671943977149260761
20554085 129 18057606456813237473
20775530 9 17974003148226375983
21033648 29 17986692393200921257
21133410 221 17108453988390366882
23516275 137 17830492447455348050
3882209 13 17628068207685272503
4394409 98 18410292537089562351
44880168 125 18338798914801616118
484985 159 18337095835418697607
50080093 196 18113889468875184482
5085150 59 18337387146281907241
5171179 24 16967460284478114997
581034 39 18412830166090923426

> <PUBCHEM_SHAPE_MULTIPOLES>
764.49
14.59
6.24
3.18
25.21
8.64
-0.18
2.69
-10.24
-12.46
1.99
1.74
-0.93
-5.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1749.357

> <PUBCHEM_SHAPE_VOLUME>
392.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
