NMPC 933-Cyclopentaneundecanoic acid, methyl ester (535041)
  -OEChem-12012313053D

 51 51  0     0  0  0  0  0  0999 V2000
    8.5222    0.7716   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -1.2129    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5319   -0.1320   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197    1.0623    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7649   -1.0050   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3087    1.3246    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9192   -0.0092   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316   -0.8398   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -0.0007   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -0.7110    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.1590   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.5130    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    0.3763   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -0.3766    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.5205   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.2251    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    0.6543   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877   -0.0629    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8322    0.2196   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    0.2017   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6257    0.8157    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2208    1.9414    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8981   -1.7404   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993   -1.5498    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7731    1.7074    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4616    2.0745   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3814    0.0985   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6988   -0.3444    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314   -1.1379    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -1.7683   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598    0.2664   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.9391    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -1.6224   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -1.0281    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.5111   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    1.0550    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -1.4318   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.8168    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    1.2671    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    0.7211   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -1.2551   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.7418    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    0.8707   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    1.4079    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -1.1089   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658   -0.5957    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    0.9984   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    1.5275    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    0.9827   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9624   -0.6505   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980   -0.0515    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  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
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
535041

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
5
40
2
7
42
13
24
23
10
39
28
17
31
43
18
6
15
38
26
47
48
9
44
30
21
29
14
3
34
33
41
20
37
12
36
32
27
4
16
45
8
35
11
46
19
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
17 0.06
18 0.66
19 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00082A0100000001

> <PUBCHEM_MMFF94_ENERGY>
13.1236

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18334856121379134683
11315181 36 17632300082301317307
13885169 127 18342177748260907041
14123256 10 18410855460128161804
14251764 18 18408039602349222251
14251764 46 18410856563940044622
14428016 248 18186526518462144940
15510794 2 18060706091307238070
155225 1 18412545384796295361
18006028 8 12895354395659042939
20621476 8 18113898252039949719
21315763 28 18412262865751927261
21362267 313 18340765919744136250
22224240 67 17167580505224809483
232437 2 18413389843031039935
23521765 1 18341894099423992174
23581129 1 18409448093834543118
246663 6 14417853639687032271
249057 3 15482384330731936392
2835820 82 17824254909417410402
28498 318 17846782897356898822
33684 2 18410855464423135598
59567204 34 18060141991109956465
59682541 35 12829491462932296276
67123 10 18410855473013063686
8209 1 18410855468718096390

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
37.42
1.04
0.66
25.79
0.06
0.01
4.03
0.8
-1.05
0.08
-0.14
0.01
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.437

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
