NMPC 654-Beta Costol (12304104)
  -OEChem-12012306573D

 40 41  0     1  0  0  0  0  0999 V2000
   -4.3778    0.3224    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    1.1114    0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9352   -0.3412    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0357    2.0219    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -0.8874    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    1.1121   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    0.0503    0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2070    1.4492   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -1.2850    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    0.1471   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    1.7147    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -1.2723   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -0.5098   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -2.0643    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -0.8510    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -0.7181   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.3131    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    3.0075   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109    2.1982    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.0554   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -1.8729    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    2.1238   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    0.8369   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.1335    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    2.1237   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    1.4471   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    0.5142   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    0.1294   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    2.7351    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    1.7623    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.1315    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -1.8830   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -1.7250   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -2.0595    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -2.7254    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -1.2800   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -1.5790    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -1.1327   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.4844   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    0.9529    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 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  1  0  0  0  0
 13 16  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 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
M  END
> <PUBCHEM_COMPOUND_CID>
12304104

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
80
76
29
69
58
21
77
30
19
15
18
35
82
74
73
42
54
28
26
81
17
83
78
16
53
71
24
22
32
70
84
3
41
68
79
23
75
61
62
25
66
39
7
85
49
59
40
55
47
56
8
6
31
63
2
33
67
44
60
14
43
64
65
50
72
52
37
38
46
13
11
12
10
4
34
51
57
48
36
27
20
5
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 0.14
13 -0.28
14 -0.3
15 0.42
16 -0.3
3 0.14
34 0.15
35 0.15
38 0.15
39 0.15
40 0.4
7 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
6 2 3 4 5 7 8 rings
6 2 3 6 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00BBBEE800000001

> <PUBCHEM_MMFF94_ENERGY>
34.7416

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18341614866726223625
11067466 332 18334577970902186008
11086676 242 18341048523453265482
11578080 2 18117820141403180556
12553582 1 18342172228737691703
12616999 72 17458352973718899206
12932764 1 18413102875154842901
13140716 1 17833542775455790921
13221675 6 18342184366504712959
13296908 3 18113610188688953879
13705890 14 17167861933204792842
14178342 30 18123742325540649147
14817 1 11438229179602956004
15375462 189 18410577266532936675
161256 15 18341893004450347104
16752209 62 17987800675273046153
16945 1 18188202216636422588
18186145 218 18333448751054383839
19078846 21 18270402681102674265
19784866 140 18263661592677654846
19786989 88 17386571408633824277
20281475 54 18113901580861462075
20339313 130 18343026592332546059
20361792 2 18343012285828027855
20559304 39 18335980870351001082
20645477 70 18271794753239317647
20671657 53 17242170150441426546
20820808 20 17968955213339319316
21524375 3 17409907546817949072
21731516 1 18342731888730028247
22112679 90 18195534692568603016
2255824 54 18337957890899207942
232386 152 18195517108956675202
2334 1 18410565180595484705
23419403 2 15303836750626862369
23557571 272 17987518105153372226
23598291 2 17917706941945547407
2748010 2 18266721541790079677
6049 1 17458335330515246623
7364860 26 18060136587243882328
74978 22 17988643047108278687
8030462 33 18334573533852829253

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.16
1.99
1.45
5.79
0.25
0.31
-1.76
-0.12
-1.35
-0.52
-0.36
-0.17
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.134

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
