NMPC 1572-Tridecanoic acid, methyl ester (Methyl tridecanoate) (15608)
  -OEChem-12162311413D

 44 43  0     0  0  0  0  0  0999 V2000
    7.0684    0.6288    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -1.4125   -0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -0.2928   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    0.4881   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.5518    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -0.4090   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -0.2826    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    0.4252   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    0.6080   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484   -0.4203    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -0.2282    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0309    0.4087   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131    0.6340   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2671   -0.4749    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -0.1888   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359   -0.0353    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -0.9327   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.9686    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    1.1477    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    1.1363   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    1.2170    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    1.1955   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786   -1.0720   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670   -1.0464    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -0.8793    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -0.9852   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4642    1.1106    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    1.0478   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.2192   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    1.2968    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356   -1.1393   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7487   -1.0071    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.8616    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -0.9079   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0474    0.9811   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0555    1.1308    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    1.2583   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    1.2838    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2866   -1.1890   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1731    0.1364   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2949   -1.0371    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4550   -0.6241   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300   -0.6719    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192    0.7267    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15608

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
4
89
122
42
29
141
39
40
54
66
14
123
41
142
3
48
133
55
126
60
50
25
88
102
44
7
101
100
78
26
32
24
71
108
146
2
87
11
53
51
98
70
86
13
63
73
58
18
139
136
77
10
129
114
135
80
93
76
23
125
148
69
59
92
64
16
109
9
105
57
103
36
47
90
111
49
107
112
145
147
68
83
143
45
52
6
37
85
75
67
131
118
30
149
38
28
113
95
140
35
81
5
12
110
15
27
120
132
8
138
134
20
46
121
65
43
56
97
128
31
72
124
106
19
137
96
144
84
82
119
33
34
117
99
116
79
104
21
17
91
22
94
61
127
115
74
130

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.06
15 0.66
16 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00003CF800000001

> <PUBCHEM_MMFF94_ENERGY>
2.3495

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18202005443574167649
11638347 137 14261357938182717124
12091667 2 18040154016419650993
13885169 127 18408323259876428253
14123256 10 16370723729713098465
14251764 18 18060422400216507849
14251764 46 17675925399743260091
16120349 18 18335700589597069692
17834076 25 18410292514480276769
18006028 8 17917711301321885673
20621476 8 17821726131177002319
21150785 3 13262396665872743873
21315763 28 18412262844388035969
22224240 67 16008749125692266265
232437 2 18410856564241043271
23521765 1 18341895194994125989
246663 6 18410577283691609231
28498 318 18411981338681571903
33684 2 18410573985151451146
4325135 7 18186801383367655023
67123 10 18410575101848229349
8209 1 18409449189051281548

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
30.44
0.88
0.61
13.15
0.08
0
2.53
0.13
-0.42
0
0.08
0
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.526

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
