NMPC 090-1-Hydroxyl-1,7-dimethyl-4-isopropyl-2,7-cyclodecadiene (5367550)
  -OEChem-10072302113D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.9317    0.9906   -1.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    0.0941    0.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7897    0.7471    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -1.3353    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    1.4744   -0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2678   -2.1205    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.9533    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    0.6089    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.5030    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -0.8245    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -2.2487   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -0.1178   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    2.1484   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -1.6859   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    2.9139   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -3.1010   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    0.0049   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.8451    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -1.2992    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -1.9403    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -1.6787    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -3.1321    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    1.1287    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    0.5441   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    1.1107    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    2.0536    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -1.3060    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -0.7852    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -0.4254   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.4348   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -1.0109   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    2.1316   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    2.5876   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    2.8316    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -1.8628   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    3.3812    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    3.5365   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    2.9381   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -4.0941   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -2.6401   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -3.2415   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    0.9896   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 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
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367550

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
9
11
1
12
7
3
8
4
10
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.28
14 -0.29
16 0.14
2 0.14
23 0.15
26 0.15
35 0.15
42 0.4
5 0.42
6 0.14
7 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E6FE00000005

> <PUBCHEM_MMFF94_ENERGY>
33.0222

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18270398433348363448
12173636 292 18411698777073549285
14251711 518 18264756826138124258
14251745 187 17476918429660148200
14817 1 9149497341064973494
15490181 7 18337940260127211736
15775835 57 18188216407450851228
16945 1 18261387853790830187
17990270 104 17834670496613129715
19868273 325 17905885130035813074
20511035 2 17978761576821438019
21041028 32 17182793597388998643
21160774 45 18338509845857690295
21501502 16 18120083988594115593
22802520 49 18051703431848350082
22889148 1 18125693876790697614
2334 1 17617372230945647400
23419403 2 17041829231496714483
23559900 14 18202845457852643224
238 59 17830419853432554533
241688 4 16108105020862922483
2748010 2 18268143150237138234
2897 32 18408316692116896426
3060560 45 18263921034387676052
353137 74 18189329250646597104
44154327 71 18408042914190968045
559249 180 18335423410257340486
81228 2 18050844721603595858
8272917 22 17764872390591895473
90525 40 18337389340155653165

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.36
3.45
1.18
2.38
0.79
0.01
-1.64
0.67
-1.07
0.85
0.08
0.21
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.909

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
