NMPC 1466-Sanguisorbic acid (12444662)
  -OEChem-12162310583D

 50 52  0     0  0  0  0  0  0999 V2000
   -2.4707    1.0170    1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -0.2892    2.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    0.1827    3.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    2.3395    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    1.8691    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -0.6522   -0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.6950   -2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770   -1.7260    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -3.2133   -1.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    1.2769   -2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -3.2288    0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -2.4740    0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2042   -1.9721   -1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    2.7533   -1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    3.1645    0.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.3054    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    0.0555    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.7262   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.1224    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -1.2136   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551    0.7810    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.3601    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    0.9640   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631    1.0913    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -1.4469   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    0.8581   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -0.4111   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    0.2683    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    0.9311   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351    0.9085   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -2.3264   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -1.1104    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2771    0.1483   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384   -1.8705    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788   -1.2413   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    2.3578   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    1.3186   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -2.4327   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283    0.6160   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.4250    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    0.3931    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503    2.9171    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    1.5215   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -1.5834   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    0.8340   -3.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.6392    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -3.9583   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134   -3.4836    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595   -2.9130   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8189    3.7303   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 19  1  0  0  0  0
  2 40  1  0  0  0  0
  3 22  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  1  0  0  0  0
  4 42  1  0  0  0  0
  5 26  1  0  0  0  0
  5 43  1  0  0  0  0
  6 27  1  0  0  0  0
  6 44  1  0  0  0  0
  7 29  1  0  0  0  0
  7 45  1  0  0  0  0
  8 32  1  0  0  0  0
  8 46  1  0  0  0  0
  9 31  1  0  0  0  0
  9 47  1  0  0  0  0
 10 29  2  0  0  0  0
 11 34  1  0  0  0  0
 11 48  1  0  0  0  0
 12 31  2  0  0  0  0
 13 35  1  0  0  0  0
 13 49  1  0  0  0  0
 14 36  1  0  0  0  0
 14 50  1  0  0  0  0
 15 36  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  2  0  0  0  0
 18 23  2  0  0  0  0
 18 29  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 36  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12444662

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.17
10 -0.57
11 -0.53
12 -0.57
13 -0.53
14 -0.65
15 -0.57
18 0.09
19 0.08
2 -0.53
20 0.09
21 0.08
22 0.08
23 -0.15
24 0.08
25 -0.15
26 0.08
27 0.08
28 0.08
29 0.63
3 -0.53
30 0.09
31 0.63
32 0.08
33 -0.15
34 0.08
35 0.08
36 0.63
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.45
41 0.45
42 0.45
43 0.45
44 0.45
45 0.5
46 0.45
47 0.5
48 0.45
49 0.45
5 -0.53
50 0.5
6 -0.53
7 -0.65
8 -0.53
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00BDE3F600000002

> <PUBCHEM_MMFF94_ENERGY>
135.0506

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17096107813324762228
11135609 12 18189070831413554171
11796584 16 17988082171450046559
12236239 1 17274827905434589080
12467345 10 18343865528331527174
13583140 156 18201998832812910005
13782708 43 18201721764789117070
14294032 229 18191298292412834093
14787075 74 17775290495171831458
15064986 266 18410867559868803323
15082195 135 18261680388810157300
15183329 4 18186796967814467570
1601671 61 16009036046888383524
16114785 44 14752492533268032425
17349148 13 17749682868944132040
18608769 82 18336550512612919907
19319366 153 17561072640790622630
20511986 3 18260817185855193159
22393880 68 18410853248251900043
23559900 14 18343014480366873433
24771293 8 17749391512139724268
25222932 49 17417520436585003743
3737641 26 13326316744067665580
4073 2 18407763642026188691
4098825 35 18342459210484766777
4169191 19 16516547645270198524
4340502 62 18131062775669759082
439807 62 18130786785287709695
463206 1 18200027499355433895
465052 167 16845575356808402190
5283173 99 18335980883125250049
6086070 43 18114723972314433924
7226269 152 15791737399374766540
7495541 125 17274820302487946040
77296 10 18412265068648365100

> <PUBCHEM_SHAPE_MULTIPOLES>
652.82
13.99
2.87
2.04
1.05
0.79
-0.5
1.03
4.45
-2.17
0.66
-0.27
-0.35
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1469.402

> <PUBCHEM_SHAPE_VOLUME>
341.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
