NMPC 1184-kolaflavanone (kolaviron) (155169)
  -OEChem-12162302013D

 67 72  0     1  0  0  0  0  0999 V2000
   -0.1282   -2.8509    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    1.0998   -0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    4.7203   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -0.8821   -2.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -1.3235   -2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181    3.3963   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    4.6667   -0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -1.8938   -3.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -4.9291   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431   -1.6453    4.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    1.5543    3.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751    1.6756    1.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -1.3819   -0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8062   -1.5913    0.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0262   -0.0889   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    1.1392   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -1.4528   -1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    2.3338   -0.5483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1679    2.3180   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    3.5081    0.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9685   -1.6058    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -2.3263   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.1336   -1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    3.6046   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -2.9903   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    2.2766   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    2.1571    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402    1.0472   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -2.5196   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -0.6934    2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -2.5315    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -3.8768    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    1.9344    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    2.2186   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -3.3912   -1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -4.0725   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -0.7068    3.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -2.5450    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -1.6325    3.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    1.7725    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    2.0567    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    1.8335    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7300    1.7518    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -2.2569   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -0.8326    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    2.4979   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    3.3898    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512    1.0074   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.0348    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -3.2609    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -4.4051    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    1.8723    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    2.3911   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    5.4272    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -3.5527   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300   -1.9626   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    0.0068    4.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -3.2734    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    4.1890   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    2.1158   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -2.1665   -3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994   -5.3126    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636   -2.3482    3.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.4650    3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    2.7425    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448    0.9474    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028    1.6047    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 54  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  1  0  0  0  0
  5 56  1  0  0  0  0
  6 26  1  0  0  0  0
  6 59  1  0  0  0  0
  7 24  2  0  0  0  0
  8 29  1  0  0  0  0
  8 61  1  0  0  0  0
  9 36  1  0  0  0  0
  9 62  1  0  0  0  0
 10 39  1  0  0  0  0
 10 63  1  0  0  0  0
 11 40  1  0  0  0  0
 11 64  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 14 21  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  2  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  2  0  0  0  0
 23 28  2  0  0  0  0
 25 32  2  0  0  0  0
 26 28  1  0  0  0  0
 27 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 48  1  0  0  0  0
 29 35  1  0  0  0  0
 30 37  1  0  0  0  0
 30 49  1  0  0  0  0
 31 38  2  0  0  0  0
 31 50  1  0  0  0  0
 32 36  1  0  0  0  0
 32 51  1  0  0  0  0
 33 40  1  0  0  0  0
 33 52  1  0  0  0  0
 34 41  2  0  0  0  0
 34 53  1  0  0  0  0
 35 36  2  0  0  0  0
 35 55  1  0  0  0  0
 37 39  2  0  0  0  0
 37 57  1  0  0  0  0
 38 39  1  0  0  0  0
 38 58  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 60  1  0  0  0  0
 43 65  1  0  0  0  0
 43 66  1  0  0  0  0
 43 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155169

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.36
10 -0.53
11 -0.53
12 -0.36
13 0.2
14 0.42
15 -0.14
16 0.08
17 0.42
18 0.42
19 0.09
2 -0.36
20 0.34
21 -0.14
22 0.09
23 0.08
24 0.42
25 0.08
26 0.08
27 -0.14
28 -0.15
29 0.08
3 -0.68
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.08
37 -0.15
38 -0.15
39 0.08
4 -0.57
40 0.08
41 -0.15
42 0.08
43 0.28
48 0.15
49 0.15
5 -0.53
50 0.15
51 0.15
52 0.15
53 0.15
54 0.4
55 0.15
56 0.45
57 0.15
58 0.15
59 0.45
6 -0.53
60 0.15
61 0.45
62 0.45
63 0.45
64 0.45
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 donor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 donor
1 9 donor
6 1 13 14 17 22 25 rings
6 15 16 19 23 26 28 rings
6 2 16 18 19 20 24 rings
6 21 30 31 37 38 39 rings
6 22 25 29 32 35 36 rings
6 27 33 34 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00025E2100000001

> <PUBCHEM_MMFF94_ENERGY>
142.5875

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17830500182427612262
10305334 12 17464773992870850257
11578080 2 18264227875694204067
11763715 3 14923939072307669318
12156800 1 17313400988659102193
12608794 3 17982167035063403472
133893 2 18060419084164606274
13751561 76 18260832575371731683
14020679 6 17545896927511033105
14028597 1 16988278811025922923
14279260 333 17678428993128173544
15439362 3 18050271584384361412
15775530 1 18334306352996927583
15815584 197 18412269458220902214
19319366 153 16667689970825046532
20764821 26 18265341792304505854
22223350 30 17824553971951874859
244849 19 18334582295929381227
3298306 158 18128796630512649300
3383291 50 17975384087485586235
3493558 16 15837016207150456841
4616759 239 17394726173884969098
469060 322 18124588941072984655
5265222 85 18196921374922852828
9981440 41 18337654391187778693

> <PUBCHEM_SHAPE_MULTIPOLES>
814.49
9.35
6.5
3.64
6.34
0.45
-2.31
-1.38
-6.09
3.19
2.03
-2.9
1.42
6.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1839.636

> <PUBCHEM_SHAPE_VOLUME>
423

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
