NMPC 1461-Sakuranin (73607)
  -OEChem-12162310563D

 56 59  0     1  0  0  0  0  0999 V2000
    2.6564    0.7165    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -0.4998   -1.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.1827   -1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    2.3220    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.2425   -2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -1.1143    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    1.0298    3.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    1.1981   -1.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -4.3706    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141    1.4568    0.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    1.2503   -0.6007 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7155    1.9915    0.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0955    0.6613   -1.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7157    1.1254    1.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1130   -0.1064   -0.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0894    1.8858    2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.1979   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.7455   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    0.3080   -0.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1656    0.8474   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -1.4990   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    0.5106   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -2.4152   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    0.6154    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -2.7253    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -3.1795    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    1.3683    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160    0.1446   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    1.6506    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4802    0.4270   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833    1.1799    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -4.7758    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.4704   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    2.9314    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    1.4562   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.2280    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -0.9967   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    2.7650    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.2062    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    2.8822   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4346    2.8520    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -0.6124   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715    0.7652    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    1.9360   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    0.4013   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -2.7499   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    0.7462    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -3.3228    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    1.7418    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -0.4535   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5014    2.2384    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465    0.0556   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -4.0784    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -4.9411   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -5.7397    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4853    1.9867    1.0502 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 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 47  1  0  0  0  0
  8 22  2  0  0  0  0
  9 26  1  0  0  0  0
  9 32  1  0  0  0  0
 10 31  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73607

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
46
36
43
39
20
41
71
26
5
64
47
10
67
60
30
8
34
52
37
13
50
27
56
19
58
3
70
25
53
29
44
4
48
12
28
54
49
6
15
17
7
23
57
59
18
21
38
31
55
61
45
62
32
72
2
42
40
14
16
68
33
69
11
51
24
65
66
35
9
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.08
18 0.09
19 0.42
2 -0.36
20 0.06
21 0.08
22 0.42
23 -0.15
24 -0.14
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 0.08
32 0.28
4 -0.68
40 0.4
41 0.4
42 0.4
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.15
52 0.15
56 0.45
6 -0.36
7 -0.68
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00011F8700000001

> <PUBCHEM_MMFF94_ENERGY>
110.9211

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17458070386662391357
10006869 2 18127124170342922053
10074138 170 17750509774803033939
10165383 225 18408609154184348868
11070050 100 18410848850221102890
12107698 1 17417818287976627028
12422481 6 17458614593235945471
12788726 201 17687468283450381183
13533116 47 18265616486087329843
13726171 33 17973454483988666148
13955234 65 18190178984193984027
14461889 52 18041009449309135651
14565420 104 18410853256878517545
14739800 52 18058999606532283233
14840074 17 17676483981942132949
14849402 71 18265897964937196842
15064986 96 17752456817033467570
15183329 4 15626232312002914241
1979834 28 18040438754785484527
20511986 3 18341603782201707709
20554085 129 18410851075130102627
21033648 29 18339644563321959320
21049683 118 18339344366630674914
21130935 74 18116443549372514707
21475661 188 17988353883729035096
221357 26 17060345102093323496
22149856 69 17970088686080652449
22224240 67 18335138709111064957
23559900 14 18337968839267108190
23845131 108 18334297582600493035
24893992 56 18342738529308513747
249999 5 18261673658121630971
25222932 49 16009329702655655201
2838139 119 17775002396859730025
3004659 81 13542469752288934932
34797466 226 17060625478122473805
513532 50 16916773085767381842
5252454 2 18411973659232599911
5385378 56 18334858277489789931
57527295 17 17988920128676720518
57527585 21 17120833892603227812
5758199 1 18410299112309861357
59682541 52 16558758896897125628
7288768 16 17841685685561859544
9658208 31 18339652234102401582

> <PUBCHEM_SHAPE_MULTIPOLES>
599.85
15.95
3.83
2.01
21.9
6.18
0.68
-15.72
0.38
-4.14
2.14
-2.52
-1.04
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1302.427

> <PUBCHEM_SHAPE_VOLUME>
323.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
