NMPC 1015-Epi-sesamin (53325346)
  -OEChem-12162302203D

 43 47  0     1  0  0  0  0  0999 V2000
   -0.7825   -1.2945    0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    1.8167    0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -1.6157   -0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7125    0.3211   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -1.9063    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600   -0.1236   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.6047   -0.4887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8571   -0.2876   -0.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1754    0.0778    0.6960 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7912    0.4262    0.5115 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3068   -1.6050    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    1.9829   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.1773    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.2774    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -0.8542   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    1.3073    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.7546    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433    1.1715   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -0.7192   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7427    1.4190    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823    0.3867    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -0.8927    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    1.0335   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    0.0014   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893   -0.9502   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.5372   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -0.3861   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    0.6009    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415    0.0698    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -2.1954   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -2.2152    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488    2.4194   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    2.6814    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -1.7325   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    2.1078    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -1.4520    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    1.9769   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851    2.2888    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    1.7356   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4774   -1.6006   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902   -0.7882   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -2.4232    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961    0.5813   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 42  1  0  0  0  0
  6 24  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53325346

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
32
11
17
21
7
56
58
6
4
33
54
42
24
2
12
20
36
10
46
23
53
34
5
3
19
8
48
51
55
45
25
47
37
31
18
22
16
35
30
57
40
38
26
44
59
50
41
28
15
27
13
52
29
39
49
14
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 0.42
11 0.28
12 0.28
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.56
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.08
25 0.56
3 -0.36
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
42 0.45
43 0.45
5 -0.53
6 -0.53
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 1 7 8 9 11 rings
5 2 7 8 10 12 rings
5 3 4 19 21 25 rings
6 13 15 16 19 20 21 rings
6 14 17 18 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
032DAE2200000001

> <PUBCHEM_MMFF94_ENERGY>
74.6938

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16343409670989407370
10299344 5 18409731755013014990
106641 1 17203602714734274730
10763959 59 17313382344185452333
10906281 52 18264509345822013834
11315181 36 18060423530004143809
11524674 6 15697998561587612159
11578080 2 17388244651247436789
11719270 70 17917992750323305054
11963148 33 18130499799203990063
12011746 2 18333450958229574577
12107183 9 17618505380715133665
12166972 35 18342458179355466969
12236239 1 18411699889743644681
12403260 363 18342741831817169633
12516196 113 18343018895951910632
13288520 33 18060138752329353537
13533116 47 18187362091802108042
13668630 136 17988931071836289070
13862211 1 18411417297848687826
14068700 675 18202002140323200817
1420 363 15554450703682939485
14251764 18 18410575089490822240
15048467 5 12324236170233338661
15183329 4 18410576184179987942
15198563 99 16660917769017690734
15419008 47 16271923792326400368
1577012 14 18410015411854360536
15849732 13 17775284980439000948
17349148 13 18272096014787553609
17857418 61 18412543210492667722
18222031 100 18408598180079047648
18681886 176 18201994469378851337
18927931 339 18059859489418971671
19489759 90 17632863014415479793
200 152 18272650173681287825
20028762 73 18060416932285862310
20567600 75 16298381327693445291
20612939 158 18041003989498581180
21033648 29 16515953865482116333
21150785 3 18342741849139034732
21236236 1 18114742634005292749
21267235 1 18342741858224685467
21641784 216 17531540775748380164
21709351 56 18411412930452815853
22956985 138 17628370272687955118
23035841 295 18130788967109600615
23081809 10 18409735053590278264
23402539 116 18272086098098424677
23522609 53 18193866823381909180
23536379 177 18408604751236247809
23559900 14 18199461246365920641
23569914 152 15943954720932545471
23569917 315 18411142419790068659
29717793 49 18410579483300375590
3004659 81 18334860511558222308
3014965 18 17530959147219265730
335352 9 18409167731333607183
34797466 226 16702306792865535296
397830 11 15625359372542362814
4073 2 17677057966077793066
4325135 7 18343303661031487879
4340502 62 14764628608061550940
465052 167 18341615936289255006
5104073 3 17988647462508635569
559249 180 18343016680186226319
59755656 215 17775288252824324519
59755656 520 17894908555944623819
6328613 192 18187652443859118804
7495541 125 16199862985969282849

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
18.07
1.67
0.99
0.67
0.08
-0.02
-3.86
-3.53
0
0.1
0.15
-0.02
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1077.102

> <PUBCHEM_SHAPE_VOLUME>
255.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
