NMPC 428-4-Nonanol 2, 6, 8 trimethyl- (61056)
  -OEChem-11112300413D

 39 38  0     1  0  0  0  0  0999 V2000
   -1.4145   -1.2342   -0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.1471   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0131    0.4432    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.4307    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.1270    0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5931    0.3704    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    0.0174   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    0.1458    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.9699   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -1.4692   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    0.3520    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.0194   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.3194    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.9155   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    1.4982    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.1442    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    1.5017    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.0908    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.7504   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -0.2850    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    1.4008    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.5968   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    0.4490    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    0.6868   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    0.8063   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    2.0418   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574   -1.7539   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -2.0917    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -1.7115   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.1076    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    1.4203    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2077    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    2.0616   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    0.6701   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1862    1.0042   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -1.9858    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -1.4769   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -1.6280   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.2985   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61056

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
39 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 7 10 11 hydrophobe
3 8 12 13 hydrophobe
4 2 3 4 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000EE8000000003

> <PUBCHEM_MMFF94_ENERGY>
22.4486

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18040722459024359913
11062470 55 17131835365115444112
11401426 45 18260263044890147977
12251169 10 17632294605553421808
124424 183 17989487424297878752
12932764 1 13696143072138348985
13675066 3 18335704961361430867
13690532 89 18413673508683476283
14123238 8 18409730681445173312
14251718 22 18410574028380686072
14252887 29 18260552204143515634
15375358 24 18040157318558600402
17834072 14 17917715660328244308
17834072 33 18339081600652486412
17834072 8 18261110729742558511
17834076 25 18272933838943658816
190213 19 18409171008367202144
1986462 14 18333452041099292975
200 152 17749106712108498945
204376 136 14549017706243386796
20621476 66 18188211984088964341
20645477 70 18130229264083266918
20671657 1 15864936363411949205
20767249 13 17822007618795943856
22485316 2 18411980252091834122
23402539 116 18040426694327536509
23402655 69 12107785211825660826
23532345 12 18187369843537608141
23557571 272 18343304734742156721
23559900 14 18202282498760596090
42 15 18343588429820904866
449060 50 18272931652673507888
58051976 100 17894631483098011419

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
10.51
1.21
1.08
1.59
0.33
0.12
1.19
-0.62
-0.31
0.31
0.14
-0.24
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.195

> <PUBCHEM_SHAPE_VOLUME>
169

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
