NMPC 228-2-dodecoxyethanol (24750)
  -OEChem-10132317113D

 46 45  0     0  0  0  0  0  0999 V2000
    5.7501   -0.0516   -0.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1176   -1.3405    0.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.3415   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    0.3850    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.5071    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.4400   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -0.2155   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189    0.3575    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.6408    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943   -0.4434   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -0.1188   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1786    0.3580    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.7030    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4129   -0.5038   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    0.6842    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387   -0.1806   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -0.6500   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -1.2590    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    1.2744   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    0.7516    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    0.8056    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    1.4302   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.3065    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -0.8339   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -1.1320    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204   -0.5259   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    1.2512   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    0.7085    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.9327    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    1.5630   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9056   -1.3292    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688   -0.8086   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.4093   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -1.0568    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2032    1.2123   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1976    0.7590    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.6215   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    0.9780    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4322   -1.3474    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3203    0.0877    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4379   -0.8997   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    0.9569    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    1.5942   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   -0.5097   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0708    0.3633   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966   -1.8721    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  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  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24750

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
13 0.28
15 0.28
16 0.28
2 -0.68
46 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000060AE00000001

> <PUBCHEM_MMFF94_ENERGY>
4.1875

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 17418095395519957798
12091667 2 17894631462007971913
14123256 10 17418376891633647701
14251764 18 18202004313085216954
14251764 46 18410856568234998926
14428016 248 10953742179515163647
17834076 25 18342739623897517372
18006028 8 17346599677124064529
20621476 8 18259701199054402325
21095086 128 18187363238162665363
21150785 3 8502655904579869588
21315763 28 18410856564014404321
22224240 67 18408321107396251459
232437 2 18410856568773341943
23521765 1 18341895199320767805
246663 6 18410295813004591109
28498 318 18260265235571304374
33532 11 18187362108950568986
33684 2 18410855460128161795
5283156 175 18409449176709633652
59682541 35 12391508698336364847
67123 10 18413389855947343437
8209 1 18409449193351549613

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
32.18
0.87
0.64
6.33
0.06
0
4.74
0.28
-0.65
0.06
-0.1
0.02
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.654

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
