NMPC 285-2-Propenoic acid, 1-methylindecylester (18510)
  -OEChem-10132317293D

 42 41  0     0  0  0  0  0  0999 V2000
   -3.2283    0.3561   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.7354    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.3984    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    0.6193   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    1.3064   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -0.3389    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.0651    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -0.1227   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    1.9518   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.1040    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    1.7052    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639   -0.9144   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -0.0034    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -1.4379   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897   -2.4129   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -1.8035   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    0.5627    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -0.6489    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    1.6540   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.4998   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    2.3556   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    1.1213   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -1.3736    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137   -0.1909    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    1.2691    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    0.0086    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1995    0.9061   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271   -0.2495   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.7434   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    3.0075   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5547   -2.1338    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -0.9658    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    1.9162    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    2.3729   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398    0.0971   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2359   -1.0798   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9745   -1.6249    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.1887   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -2.3640    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -3.4443   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -2.8334   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156   -1.0944   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18510

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.28
13 0.71
14 -0.12
15 0.14
16 -0.3
2 -0.57
41 0.15
42 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

> <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>
0000484E00000001

> <PUBCHEM_MMFF94_ENERGY>
8.3801

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 9367336025524409648
11315181 36 18413672404829811425
11524674 6 17060337431028324615
117890 112 9439402432930317312
12091667 2 17168149992403622788
13167372 99 10231751194136669482
13288520 33 18409166601947397933
13740256 8 18412262844008266864
13911882 115 17917439700596340654
1420 363 18202282477438844172
14251732 16 18412542141953484232
14556957 393 15936983937697552974
14598715 104 11603114924375844702
14729087 3 8718824280679810382
15048467 5 9871749092152908356
15183329 4 17822006515237847162
15501527 16 9367351448377481669
15716309 27 18131630097435800332
15880784 105 18271809068064836321
16079462 125 12396305885323058412
17780758 139 18060703870972396833
20281389 69 11167946853137021882
21054139 6 18113617868338698034
21150785 3 14273745053345344528
21267235 1 18334297608738931507
21623969 137 17274826831481853358
22896161 15 18409448099168935380
23035841 295 18410013230126823776
23081809 10 16805886179008548016
23402539 116 18187081745631688669
23466295 7 17388553867539887883
23559900 14 18267577078265083585
270888 7 9438863672269961671
2838139 119 8430308031083000690
3004659 81 17968089854337653292
351380 3 18259701211496270506
559249 180 18410573994664493407
7062679 117 18334295357801262064

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
21.08
2.15
0.71
30.6
0.43
-0.01
13.31
-0.24
-3.13
0.22
-0.03
-0.03
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.17

> <PUBCHEM_SHAPE_VOLUME>
200.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
