NMPC 559-Afzelin (5316673)
  -OEChem-12012303563D

 51 54  0     1  0  0  0  0  0999 V2000
    1.4991    2.0885    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.4211   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    1.0216   -0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    3.5824   -1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.4093    1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -1.5396    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    2.3468   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    3.0640   -0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948   -0.4059    0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -5.5387   -0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    1.2915   -0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5958    2.7485   -0.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1085    0.3381    0.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924    3.0155    0.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6346    0.7162    0.6065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8142    4.4154    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    0.0912   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -1.1697   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.1811   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    0.7839   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -0.5621    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -2.3140   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    1.7368   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.9644    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.6992    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -3.0133   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    1.3319    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4073   -0.0159    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -3.7826    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -4.0968   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.4816   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    1.1251   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    2.9740    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -0.6903    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    2.9344   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.1431    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    4.5476    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    5.1893   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    4.5701    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.1168    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    3.4119   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -0.2554    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -2.0139    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -2.1696    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -2.7254   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156    2.0657    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -4.0728    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -4.6373   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    3.5506   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709    0.3772    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -5.6635    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 40  1  0  0  0  0
  4 12  1  0  0  0  0
  4 41  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 49  1  0  0  0  0
  9 28  1  0  0  0  0
  9 50  1  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316673

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
17 0.09
18 0.05
19 0.47
2 -0.36
20 0.09
21 0.08
22 0.03
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.68
30 -0.15
31 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.68
50 0.45
51 0.45
6 -0.16
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 20 21 23 24 27 28 rings
6 22 25 26 29 30 31 rings
6 6 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
57

> <PUBCHEM_CONFORMER_ID>
0051204100000001

> <PUBCHEM_MMFF94_ENERGY>
98.0205

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.365

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18265897965738913309
10411042 1 17906734700569452391
11014199 57 17836085572103883138
11488393 25 18338249158322752411
11578080 2 17024577885872961831
11963148 33 18335977684171894779
12156800 1 15866360188284549226
12160290 23 17541069388148252906
12173636 292 18194675097513405284
12422481 6 17834920158999656210
12592029 89 18410855460360394291
12788726 201 17546714319706033018
13140716 1 18194686101878786025
133893 2 18126869108686724619
13540713 4 18114465549265464469
13757389 114 17833847331438596206
138480 1 18122624955222682038
14028597 1 17774741804636141985
140371 6 17333088625044272983
14466204 15 18411410696647900312
14790565 3 18265619960104234973
14955137 171 18337378332824484594
15775530 1 17971787477920399083
15927050 60 18341332301097755022
18785283 64 18337106765852229882
19591789 44 18338796843898579932
20028762 73 18199463453820959199
20101258 96 17547302098654051858
20465049 17 18409739469317636454
21033648 29 18054789752371664193
21133410 230 17538330393452806514
22311459 1 18410293657928306989
23366157 5 18189338978742501063
23559900 14 18120930612652887639
249057 3 18336270158680559372
255183 451 18056480539346723911
3178227 256 18410583915253217497
3298306 158 18411702079902678934
3411729 13 18336827502788906155
350125 39 18337110167281932853
5104073 3 18266752286315517369
5265222 85 18265346182225747500
5385378 56 18341901753351145683
57527306 92 16081661075268384516
5776283 40 18266197178761622268
59755656 215 18408889525191142039
6138700 20 18340494361857844566
6679774 75 18261377971847406946
6700243 42 16610308679680441668

> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
9.8
6.57
1.02
11.8
5.34
0.08
-5.52
0.58
-8.5
-0.46
-0.71
0.35
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1276.267

> <PUBCHEM_SHAPE_VOLUME>
308

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
