NMPC 229-2-dodecyl-1,3-propanediol (534446)
  -OEChem-10132317123D

 49 48  0     0  0  0  0  0  0999 V2000
    6.2634    1.2255    1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   -2.5608    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.6156   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    0.5374   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    0.8201   -1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    0.3403   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    0.9947   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.2857   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138   -0.2172    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    0.1142    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324    0.0788   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870   -0.0602    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    0.1297    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -1.4649   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -0.1322   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553   -0.2935    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3900   -0.4133    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -0.3074    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    1.4391    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -0.2921   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    1.4584   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.0020   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    1.7247   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -0.5872    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    1.1594    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    1.2416   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    1.8734    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    1.2075   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -0.5422   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -0.4360    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -0.8128    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.9415    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   -0.7611   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    0.9964   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733    0.7884    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -0.9650    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -0.7151    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    0.4034    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036   -1.2913   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -1.7571   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0101    0.7751   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8619   -0.9719   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9061   -1.1861    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0926    0.5636    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5895    0.4781   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4003   -1.2852   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2033   -0.5247    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    1.4104    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -3.3233   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 48  1  0  0  0  0
  2 14  1  0  0  0  0
  2 49  1  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 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  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
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
534446

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
30
3
18
22
7
20
16
39
19
23
29
42
24
41
4
15
26
46
34
43
36
12
6
28
37
45
5
21
35
10
11
33
17
27
38
31
40
13
2
32
25
44
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
13 0.28
14 0.28
2 -0.68
48 0.4
49 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 17 hydrophobe
1 2 acceptor
1 2 donor

> <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>
000827AE00000001

> <PUBCHEM_MMFF94_ENERGY>
7.2482

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16917350350762248189
10066227 49 18187929439665338451
11315181 36 12895077324131417303
11638347 137 17846221033761535502
125118 31 15123520181230095563
13533116 47 18272933787520368638
13885169 127 18113336380740907621
14216079 64 17313101943256013191
14251764 18 16272206401691440593
14251764 46 11963387457624573740
20165401 70 18340485569253480246
20281389 69 17704356563267826441
20397935 70 18343305830169690878
20621476 38 18261114032425118559
20621476 8 15864065482511875997
21130983 4 14908184161756319089
21150785 3 11458425743658107255
221357 26 8070032173118107622
22224240 67 17489871548993472863
23035841 295 17095242536497031009
23521765 1 18413393151089307157
246663 6 16515405166541068089
28498 318 16226041198285718325
328311 84 16805329907581228265
33532 11 18260268538559891227
5283156 175 18410578371194028425
5758199 1 13470693642371293333
59682541 35 16702300187706857587
59682541 52 11386363713050870728
59755656 215 16660363667008212251
6438161 24 14201386197680513848
8209 1 15068340129528510533

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
27.63
1.27
1.12
41.77
0.72
0.32
7.6
6.79
-2.9
-0.24
-1.7
-0.17
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.818

> <PUBCHEM_SHAPE_VOLUME>
217.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
