NMPC 698-Butyl 9-tetradecenoate (87382688)
  -OEChem-12012308333D

 54 53  0     0  0  0  0  0  0999 V2000
    5.2494   -0.2439    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    1.1821   -1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    1.0475   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    0.8003    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    0.4134    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    1.4973    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    0.7533   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    1.2356    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.1081    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180    1.8996    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760   -0.1189   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    0.4404   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297   -1.0987   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6471    1.2958   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -2.5427   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646   -0.8790    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -0.0537   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   -0.7104   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466   -3.5237    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999   -1.5023    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    0.6590   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    2.1295   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    1.1492    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.2794    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.6745    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.7719    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.5779    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    1.1575   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.4236   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.8423   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    0.1568    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.6204    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.4488    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.9814    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    2.9316    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180   -0.3959   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8615   -0.1874   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3005   -0.8581   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8876   -0.9991    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009    1.8496   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4025   -2.6623   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -2.7840   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   -1.9356    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -0.5834    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    1.0095   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494   -0.3754   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2313    0.3490   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342   -1.0429   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3700   -3.4527    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8238   -3.3296    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5910   -4.5495    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7650   -2.5714    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838   -1.3684    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -1.1690    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  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 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  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 18  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
 18 20  1  0  0  0  0
 18 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
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87382688

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.14
12 0.66
14 -0.29
17 0.28
2 -0.57
35 0.15
40 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 2 acceptor
1 20 hydrophobe
4 11 13 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
05355AA000000001

> <PUBCHEM_MMFF94_ENERGY>
2.4591

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 16773796945331927574
12091667 2 17822296756480263353
12592606 108 18334575737856899714
14178184 131 17845649382611126631
14251764 46 17703786985879310249
14428016 248 11311766298782376930
14729087 3 11314307252599446013
15152005 1 17908982451115883559
15183329 4 17168136862904441859
15461852 350 18408045112855657612
15690457 1 18408884015333481634
16120349 18 18114185255573948756
17093844 174 15769777923739819729
195137 175 8574711308174063518
21054139 6 18260828224627986811
21095123 293 9583512136338756970
21315759 40 18335988592644235344
21315763 28 18411982451606167800
21360442 43 18260548940338220587
21362267 20 18413105057026005954
21362267 313 9007068942567806940
22224240 67 18201717324325306142
22288116 15 17822295725724678395
28498 318 16443068258443599304
33684 2 18260832557564510976
3711267 37 9150887326043423226
4339292 15 17917701432109142319
437795 160 18341321258820304306
5758199 1 11600001042646920212
57828716 94 15937508396360289883
59682541 35 17275378799303845936
67123 10 18343300354334151992
8209 1 16515693209034665672
999808 66 17775569754261499839

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
34.61
2.48
0.91
44.75
2.45
0.06
23.61
1.67
-8.13
-0.2
-0.28
-0.1
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.416

> <PUBCHEM_SHAPE_VOLUME>
253.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
