NMPC 118-1-pentyloctyl) benzene (20632)
  -OEChem-10102316143D

 51 51  0     1  0  0  0  0  0999 V2000
    0.8288    0.5988   -0.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5017    1.1466    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    1.3787    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.5072   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718    0.9785   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    1.0712    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.9018   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.4965   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    1.7649    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    1.0078    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    1.3475   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -1.5003    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -1.6800   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536    0.3871   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -2.8768    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -3.0565   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    2.1492    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -3.6549    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1308    0.8364    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.7930   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    2.2261    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.0584    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    2.4536    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    1.2193    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -0.5795   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    0.7026   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.1503   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -0.0849   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    2.1625    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    0.8630    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.7414   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.5977   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    1.6012    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    2.8380    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    0.7897    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356    2.0990    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.2805   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    1.4930   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -0.9322    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -1.2290   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171    0.6409   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867   -0.7057   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -3.3425    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -3.6625   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    1.8338   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    3.2189    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    2.0020    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -4.7264    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1181    0.5607    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0021    0.3648   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2514    1.9220    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  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
 18 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>
20632

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
53
40
28
79
35
38
33
25
62
77
70
4
14
8
11
47
63
37
81
23
41
26
55
64
32
56
57
73
68
3
72
46
49
13
5
17
67
52
75
74
54
18
10
44
15
51
66
22
30
50
29
61
7
12
58
2
71
60
39
34
65
9
24
80
43
59
21
31
69
78
45
42
48
76
36
6
20
16
82
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
12 -0.15
13 -0.15
15 -0.15
16 -0.15
18 -0.15
39 0.15
40 0.15
43 0.15
44 0.15
48 0.15
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 19 hydrophobe
6 7 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000509800000001

> <PUBCHEM_MMFF94_ENERGY>
22.0624

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12730499 353 18409174298776406963
13073987 5 18339367354192454193
13533116 47 18271524196734007441
13631057 29 18128250285245835079
13968360 50 18407757027956004706
17980427 23 17096374002006483879
20554085 129 18130211731989517160
20567600 254 18408601478719308908
20645477 70 18339079273149425207
21049683 118 18124008356010220880
21054139 6 18269828873820146975
21403212 168 18334006190928605600
21521239 73 17846787282476330014
21521721 280 18343303703575453264
22224240 67 18408881871253660021
22956985 138 17680414556029273738
239999 70 18340489950588905823
33824 294 18335984181881348011
4073 2 18335146389055844259
42630746 31 18411418375769460455
4340502 62 18333452036778094887
474229 33 18336265733935413416
54076057 127 18202014205144375495
5758199 1 18413672426399573865
59755656 215 18410860940511992429
59755656 520 18336256946833051414
6025842 7 18412261697336180671
621550 34 18188203222017635413

> <PUBCHEM_SHAPE_MULTIPOLES>
391.01
16.61
3.48
0.92
23.6
4.41
0.03
-16.3
0.43
-4.73
0.35
-0.19
0.48
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.621

> <PUBCHEM_SHAPE_VOLUME>
235

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
