NMPC 1162-Isophytol (10453)
  -OEChem-12162301543D

 61 60  0     1  0  0  0  0  0999 V2000
    6.0609    0.7684    0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    1.2199    0.8031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6539    1.9167   -0.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6046    1.8457    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    2.7843    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.1905    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.9803   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.5422    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.5040    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012   -0.4328   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -1.8156   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    0.3594   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -0.0735    1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593    2.6925   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -2.6549    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -0.1984   -0.5629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3287   -3.9915    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -2.9000   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -0.3505   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -1.5430    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803   -1.8438    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    1.9371    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.7584   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    2.7586   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    1.1420   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    3.0033    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    3.7524    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613    1.3143    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    2.9185    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.9158   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.2473   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    0.6872    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    0.0567    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -0.4614    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.2144    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318    0.0082   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466   -0.5348   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -1.6825    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862   -2.3774   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -0.2936   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.3472   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -0.8111    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -0.5250    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    0.1068    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    2.1766   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    3.6863   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    2.8218   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -2.1065    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -3.8316    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -4.5554    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307   -4.6089    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -1.9703   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -3.3626   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -3.5677   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4554    0.6111   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -1.0675   -2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363   -0.6856   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -2.3397   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406    1.6026   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -2.8464    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309   -1.1113    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 59  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  2  0  0  0  0
 20 58  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10453

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
16 0.42
20 -0.29
21 -0.3
58 0.15
59 0.4
60 0.15
61 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 14 hydrophobe
1 21 hydrophobe
3 15 17 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
000028D500000001

> <PUBCHEM_MMFF94_ENERGY>
28.4874

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 16443351962556114486
10803635 8 18335979766771356797
11796584 16 18340205194330579050
11809386 21 18335135397638577707
12969540 114 15285359539521552944
13994607 96 11314300685747730411
14211702 104 18272093743240893406
14251740 79 18334016120571415971
14251751 18 18341898527799077044
14251757 5 18410854365455093227
14251764 30 18119814857449048027
14461889 52 18130496514576134264
14866123 147 18341055190508683443
14931854 50 18189033405442953095
15183329 4 18334858324797941606
15250474 111 18334290925495804866
20281389 69 11674886588838628644
20621476 30 18411421674542045470
220451 1 18263654987160378104
22288116 15 18337126634977070644
23379529 103 18123192565679921219
23402539 116 17676493800274619388
23428019 142 18040714800892651403
23466295 7 18264777726371795571
23559900 14 18271513265146402001
25122255 55 17703240528942794878
329604 57 18340209694986807124
373842 8 18199185084011145254
445580 160 18272660042999390758
484985 159 18412832404591382443
531348 171 17896314701786820797
5326457 24 18261951843464297906
6437827 68 18341047411136311846
70634741 139 18341620368853954804
9862886 166 18343301474355193700

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
17.07
4.05
1.35
21.05
2.66
0.01
7.09
4.19
-8.56
-0.56
0.98
0.07
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.154

> <PUBCHEM_SHAPE_VOLUME>
269.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
