NMPC 1478-Sesamin (72307)
  -OEChem-12162311013D

 44 49  0     1  0  0  0  0  0999 V2000
   -1.1967    1.4912   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -1.4912   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224    1.3407    1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -1.3408    1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9461   -0.5958    0.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    0.5958    0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -0.4836    0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5764    0.4838    0.3045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4940    0.0841   -0.7863 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4940   -0.0842   -0.7866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0804    1.7991   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -1.7990   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -0.1301   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.1301   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.7945    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547   -0.7946    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -1.2604   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    1.2604   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    0.5560    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920   -0.5560    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -1.4783   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    1.4783   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.5499    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337    0.5499    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589    0.6052    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588   -0.6052    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0840   -0.5301    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.5305    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.3443   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    0.3443   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    2.2913    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4978   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -2.2909    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -2.4978   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    1.6696    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -1.6696    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.9785   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    1.9786   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -2.3485   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    2.3485   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8170    1.2540    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3880    0.3316    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8170   -1.2540    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -0.3318    2.1825 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 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  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 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72307

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
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 0.08
21 -0.15
22 -0.15
23 0.08
24 0.08
25 0.56
26 0.56
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.36
6 -0.36
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00011A7300000001

> <PUBCHEM_MMFF94_ENERGY>
77.6998

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341898497855703361
10299344 5 18410012147747624810
10835480 77 11527648809705225186
10906281 52 18339096963402422654
11315181 36 18343299297676952759
12166972 35 17458346347117450036
12236239 1 18410575093253013525
12516196 113 16343985814486133025
12616971 3 18334012812960996188
12838862 33 18201992198022016801
13533116 47 18040431075974919866
13668630 136 15068624872405511120
13685833 64 16805322180734479202
13782708 43 15936405641482941346
13862211 1 18334290989424091151
14028597 1 18338517439085551027
1420 363 16370444453495931745
14251764 18 18410855485897965582
14849402 71 18268994356879303176
14856354 85 18271809064297344095
15048467 5 16774078462145143163
15131766 46 15409177821059923080
15183329 4 18410575101848229765
15461852 350 16773789312932585909
15716309 27 18187364328910057851
1577012 14 18410857698228272556
15788980 27 16298105402162439399
1601671 61 18060703883646042021
17492 89 18046057169299808994
1813 80 17895206471728531317
18927931 339 12612756826809550505
19377110 9 18410856529575018899
20567600 75 15430026639437471446
21033648 29 16588570015669083493
21130935 74 18272930522997583702
21267235 1 18187364295315236454
21623969 137 17676211260124576355
21781055 127 17988098707812575304
22224240 67 18202279212615047647
22956985 138 12542345132601218896
23035841 295 18186801391973517723
23081809 10 18410574032401373085
23402539 116 18334287669430098396
23522609 53 18264795266196280597
23559900 14 15936697055262173868
24771293 8 17916574479635294088
29717793 49 8574435348710795104
3004659 81 18410300220453576500
3178227 256 18261121789736903049
34797466 226 16415206714350763493
3680242 22 18408889525069530146
4073 2 18187932853699764530
4093350 32 16988287473827578486
4325135 7 18410855464428404077
4340502 62 16200153192625075670
5104073 3 18338516464127967794
5758199 1 18412826902099992058
59755656 520 17894630387823595467
6009941 240 14476956817796549758

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
19.43
1.58
1.1
0
0
-0.07
0
-7.05
0
0.15
0
0
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1137.684

> <PUBCHEM_SHAPE_VOLUME>
263.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
