NMPC 630-Benzene, (1-propyldecyl) (20634)
  -OEChem-12012306353D

 51 51  0     1  0  0  0  0  0999 V2000
    2.4448   -1.0050    0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0726   -1.3475   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -0.6242    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -1.0072   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.9451   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -0.3219    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -0.6676   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    0.4613    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -1.7724    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    0.0468    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5313   -0.2469   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    1.1491   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    1.1184    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -2.7238   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6877    0.5239    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    2.4939   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    2.4632    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9989    0.2541   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    3.1509   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -1.2122    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -1.2148   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -2.4236   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -0.8231    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    0.4595    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.7540   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -2.0948   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -2.9869   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -1.7696   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.6277    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    0.7645    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -1.7516   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -0.3784   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -0.7560    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -1.9514    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -0.2457    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    1.1291    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4773    0.0052   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7335   -1.3234   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.6744   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    0.5974    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407   -2.5442   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -3.7661   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -2.5852    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7862    0.2388    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776    1.5993    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    3.0284   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    2.9751    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9404    0.5625   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8133    0.8117    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2523   -0.8104   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    4.1976   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  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  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  2  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20634

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
7
79
25
61
36
78
64
45
35
93
34
70
49
32
8
6
86
84
18
87
22
33
83
89
42
54
13
77
63
62
82
90
57
56
10
68
31
48
39
52
38
80
27
46
12
4
50
47
17
55
71
72
16
3
66
2
76
51
88
24
75
26
19
30
81
37
58
5
74
67
60
23
43
69
40
92
9
44
59
28
15
20
41
91
11
53
73
14
29
85
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
12 -0.15
13 -0.15
16 -0.15
17 -0.15
19 -0.15
39 0.15
40 0.15
46 0.15
47 0.15
51 0.15
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 18 hydrophobe
6 8 12 13 16 17 19 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>
0000509A00000001

> <PUBCHEM_MMFF94_ENERGY>
22.5018

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194683662617482298
11475781 23 14045189494286719291
12166972 35 18271525312439294952
125118 31 18334859395152250629
12616971 3 18130781266101539527
13167372 99 18343023251444342249
13533116 47 18411419513904021937
13878862 14 18337374016134568589
14170010 4 18412824686213242018
15183329 4 17060626616431219153
155225 6 17827084205806257493
16120349 18 18342172280967850056
17810953 82 18337391638031929749
17844677 252 18410016499150817369
19427546 62 18410575128035518059
20157964 124 18411138048118665107
20281389 69 18408040702931851945
21315763 28 18412544289584545843
23081809 10 17989486343031814847
23559900 14 17531257178820317298
249057 25 17774731879045809395
249057 3 18412825772165423263
3004659 81 18342174445146454003
3472631 163 17916588785997017365
397830 11 17895768421450464099
5104073 3 18334860567045190499
54446538 1 18342459201936737801
960060 61 12463301335746973945

> <PUBCHEM_SHAPE_MULTIPOLES>
391.01
20.33
2.96
0.93
57.93
1.41
0.02
-1.29
-0.56
-8.09
0.31
-0.61
0.39
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.772

> <PUBCHEM_SHAPE_VOLUME>
235.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
