NMPC 988-Dodecyl acrylate (75084)
  -OEChem-12012313213D

 45 44  0     0  0  0  0  0  0999 V2000
    5.2599   -0.4258   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688    1.4056    0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -0.4507    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    0.3684    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.4135    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339   -0.4362    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -0.4060    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916    0.4335    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.4572    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912   -0.3779    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -0.4108   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6491    0.4862   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    0.4246   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9103   -0.3621   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    0.2008   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5243   -0.8368   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129   -0.4835   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -1.1040   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -1.1052    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484    0.9828   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    1.0689    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    1.0764   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    1.0585    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -1.1589   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454   -1.0174    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.0610   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -1.0595    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505    1.0520   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1023    1.1221    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    1.0957    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    1.1193   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3699   -1.0786   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4377   -0.9848    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -1.0962    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -1.0487   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6626    1.2152    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6393    1.0513   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.0777   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    1.0466    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9638   -0.9121    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7983    0.2734   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9406   -1.0852   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   -1.8816   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846   -1.2459   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334    0.5524   -0.0028 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 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75084

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.28
15 0.71
16 -0.14
17 -0.3
2 -0.57
43 0.15
44 0.15
45 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0001254C00000001

> <PUBCHEM_MMFF94_ENERGY>
6.6818

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18201442498100310475
14123256 10 17917993871535900779
14202775 3 18411705387529747831
14251764 18 17346604062617586675
14251764 46 16630807707721248638
14428016 248 12612757891244580655
15510794 2 18259708900242637251
16120349 18 18409447024520166028
18006028 8 17632577149961412049
20621476 8 18113053831246568463
21150785 3 17275105029192521871
21315763 28 18412545405332089576
22224240 67 17385442137578639379
232437 2 18410293614630493843
23521765 1 18341894090834051079
23581129 1 18409449184756262279
246663 6 18335423460641341991
28498 318 18409729539168631894
33684 2 18412544306078606307
4325135 7 18412825780728256559
5283156 175 17989489610932065414
67123 10 18410856572535240973
8209 1 18410575084663078914

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
34.77
0.89
0.61
16.95
0.09
0
-2.37
0.63
-0.68
0
0.07
-0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.051

> <PUBCHEM_SHAPE_VOLUME>
214.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
