NMPC 1143-i-Propyl 14-methyl-pentadecanoate (53745103)
  -OEChem-12162301443D

 59 58  0     0  0  0  0  0  0999 V2000
    7.7810   -0.5940    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    1.4809   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.4716    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -0.2948    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864   -0.3567    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582    0.5220    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.4766    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3377   -0.3136    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -0.4119    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5818    0.5609   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    0.3676    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9045   -0.2125    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.5175    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    0.3155    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0380   -1.3505   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0871    0.7485   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -0.5450    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159    0.2614    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0657    0.0248   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0993   -0.8179    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4058    0.1847   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    0.9396   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    1.2924    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -1.1368   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -0.7333    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -0.8672    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -1.1392   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0919    1.3296    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    0.9999   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    1.2168    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    1.0299   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -1.0964   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816   -0.8102    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -1.1644   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.9584    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5444    1.0311   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5592    1.3756    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    0.9010   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    1.1309    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9421   -0.6446    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -1.0534    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -1.2720   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    1.0592    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    0.8780   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9150   -0.9862   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2948   -2.1334   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0240   -1.8222   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1084    1.2062   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0363    0.2238    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0288    1.5519    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -1.0954    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   -1.2645   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0637    1.0127    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405   -1.8316    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965   -0.3720    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -0.9204    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3967   -0.7850   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    0.6404   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6645    0.8121   -2.0559 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 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53745103

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
36
106
100
94
116
124
93
53
41
101
6
52
54
48
129
87
104
4
13
61
91
65
29
105
62
51
30
109
90
127
50
84
78
17
21
99
73
35
63
49
64
10
80
114
85
16
102
98
46
20
118
112
56
115
42
75
121
18
58
108
38
97
86
74
79
57
103
122
107
89
9
24
68
126
2
117
128
14
47
88
37
60
92
123
3
27
5
25
76
110
8
55
96
113
125
28
31
43
15
81
95
26
22
83
59
39
23
71
11
40
82
66
44
34
67
69
120
12
70
72
7
111
119
77
19
45
33

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 12 15 16 hydrophobe
3 19 20 21 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
033415CF00000001

> <PUBCHEM_MMFF94_ENERGY>
8.6977

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12498461 61 14907890627698157879
12522641 33 18334576832752573699
14202775 3 17846785117644878519
14251764 46 18410573980861765099
14251920 1 18412262826421839074
14344974 52 18272367620166697608
15061470 23 17095240319618959389
15510794 2 18413111658178937927
155225 1 16660369203948998780
16120349 18 18261392286292538316
21362267 2 14996564065785379182
21362267 313 18116707426902693729
232437 2 18412262835523573923
23521765 1 18342176665491207720
23528940 14 17131546259618003639
23581129 1 18409448080949647827
335352 9 18260831513802535765
33684 2 18411136930968167347
59521270 166 18334572418516963383
67123 10 18410855464428403841
8209 1 18260548922266216456

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
48.47
0.97
0.81
21.2
0.01
-0.2
2.83
-6.69
0.43
-0.05
-0.88
0.06
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.489

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
