NMPC 1319-Nobiletin (72344)
  -OEChem-12162306353D

 51 53  0     0  0  0  0  0  0999 V2000
    0.2012    0.2606   -0.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -2.2054    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    2.5602   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162    0.1439    0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    2.5274   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -3.3630    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    1.8224    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093   -0.1658   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.0244    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    0.1814   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -1.0453    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    1.3767   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -0.9107   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    0.1519    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    1.3603   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2699    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -0.7121   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -2.1312    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    0.4734    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -1.7088   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534    0.6608    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -0.3364   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881   -1.5212   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270   -2.8914   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    3.2569    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9091    0.2755    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    2.9451   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    2.8923   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904   -0.6034    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -3.0438    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.2599    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993   -2.6362   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -2.2999   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615   -2.3694   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931   -2.9767   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570   -3.8967   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    4.1755    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.6503    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448    3.5246    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301    1.2301    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9957    0.2499    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -0.5530    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117    2.2022   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    3.1118   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042    3.8871   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    3.7434    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326    3.1942   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576    2.6006   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728   -1.6812    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054   -0.0636    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3414   -0.3930    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72344

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
5
18
17
13
19
20
11
4
12
10
9
3
14
8
16
6
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.08
12 0.08
13 0.05
14 0.08
15 0.08
16 0.47
17 0.03
18 -0.14
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.36
5 -0.36
6 -0.57
7 -0.36
8 -0.36
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 1 9 10 13 16 18 rings
6 17 19 20 21 22 23 rings
6 9 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00011A9800000001

> <PUBCHEM_MMFF94_ENERGY>
151.6984

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.895

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259991486903175368
10319926 262 18338782486756866122
10411042 1 18120938567191659659
10498660 4 18337388232070025461
10675989 125 16893130004074259549
1100329 8 18339367461101990753
11135609 187 18047743799131953709
11595378 159 17604138255880899664
12107183 9 17901093132662136098
12166972 35 17967818271272415316
12236239 1 17385446501064847710
12390115 104 18197793119548669353
12403259 415 18409450249950583701
12838862 33 18337095788553806445
13140716 1 18265906937830175291
13402501 40 18342738516202254000
14790565 3 18197506112886579993
15196674 1 18411701032183807450
15961568 22 18189618422764566964
16087824 20 18409727349980256591
17844677 252 18410016567654055220
21033648 29 18338224999089592088
21236236 1 18341894134222106647
21279426 13 18267587892897510158
21315763 129 18411135862117480998
21315764 268 18334572447553384956
23227448 37 18412261774318362620
23402539 116 18413105086699458263
23557571 272 18341337759905462966
23559900 14 18270961216220364982
2838139 119 18410285909110706718
335352 9 18411138048466708103
350125 39 18411703197316797036
3545911 37 18412266116883706918
392239 28 18411987948604631160
4073 2 18187933915174046978
4214541 1 18410856555914599446
5104073 3 18116438029347548355
5283173 99 18409445890774835076
59755656 215 18340209596851646214
9709674 26 18341620308719443406
9981440 41 18187089408096269755

> <PUBCHEM_SHAPE_MULTIPOLES>
549.85
14.94
3.68
0.91
15.49
1.01
-0.03
1.99
0.89
-2.78
-0.41
-0.56
0.23
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1190.306

> <PUBCHEM_SHAPE_VOLUME>
302.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
