NMPC 1303-Nerol (643820)
  -OEChem-12162306193D

 29 28  0     0  0  0  0  0  0999 V2000
    2.2829    2.2939    0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -1.2854   -1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.1707   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -1.0169    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.1931   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    0.5065    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839   -1.9745    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -0.0300    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    1.9439    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -0.4780    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    1.0181   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.3019   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -0.6309   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.9717   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -1.3522   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360    1.0083   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -3.0084    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -1.8492    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -1.8271    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    0.0501    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319    2.2213    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    2.6354   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    2.0923    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -0.3642    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -1.5209    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -0.2950    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.9296   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    0.9811   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.3410    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643820

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.42
16 0.15
2 0.14
20 0.15
29 0.4
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009D2EC00000004

> <PUBCHEM_MMFF94_ENERGY>
8.2745

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.391

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16805042925839350103
12696612 119 18337669702809635276
12932764 1 17897174515916668071
13549 16 10519166792932009323
13618510 140 18272089344629925061
14251711 518 18342164587906456448
14648413 74 17983870990349618159
15775835 57 18271246130943653224
17834069 17 18260542359434927334
17841504 4 18043804277999850283
19837323 101 17630882914001045318
19973954 147 18198911301283080449
20379382 53 17896875448421960798
20539784 86 17970069950230377875
20653085 51 18057894726137318894
20828058 43 18409452496286791331
21028194 46 18273217520995404986
21061003 4 17318141971440568274
21130352 189 17622724219694751487
21524375 3 18339920532234953228
21922407 69 18190998214740124355
22802520 49 15698007378591097218
22959321 28 18412267267708199433
430814 3 18343014519137214054

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.47
2.19
1.24
1.42
0.77
0.09
2.23
-0.94
-0.75
-0.31
0.06
-0.63
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.969

> <PUBCHEM_SHAPE_VOLUME>
140.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
