NMPC 1432-Propane-1-(1-methylethoxyl) (12304)
  -OEChem-12162310453D

 21 20  0     0  0  0  0  0  0999 V2000
   -0.3250    0.5612    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.0331   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -0.1909   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.4968    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.4350    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    0.8465    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.2456   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -0.0878   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -0.2606   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -1.1982    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    1.5257   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    0.5784    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -1.8151    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -2.1491   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -1.4562    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496    0.4358   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    1.8549   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    0.9540    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -0.3050   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    0.2722    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -1.2640    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12304

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
5
12
6
4
13
2
9
8
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
3 2 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0000301000000001

> <PUBCHEM_MMFF94_ENERGY>
7.7628

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15267058129632462225
12932741 1 18131067173167773712
12932764 1 17240472620309358380
14325111 11 18411418431962582014
14390081 3 18130782360743193201
16714656 1 18260546710389804965
21040471 1 18336829697685538053
23552423 10 18114743849290535438
29004967 10 17560807653618107746
3248919 1 18410003373329827724
5460574 1 9295289447697859180

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.84
1.1
0.65
2.57
0.3
0.01
-0.31
-0.03
-0.7
-0.09
0
0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
239.573

> <PUBCHEM_SHAPE_VOLUME>
93.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
