NMPC 1114-Hexadecanoate methyl-  (8181)
  -OEChem-12162301353D

 53 52  0     0  0  0  0  0  0999 V2000
   -8.9465    0.6575    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -1.3837    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.4352   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    0.4521   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    0.4035   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -0.3326   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.4842   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.5087   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418    0.3525   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -0.3244   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205   -0.4886    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236    0.5727   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975    0.3529    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444   -0.2012   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739   -0.4898    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993    0.6632    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460    0.3374    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8635   -0.1617    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2167    0.0011    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.1132   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -1.0582    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    1.0641   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    1.1474    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    1.0969    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.0102   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -1.0212   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -0.9591    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -1.0782    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -1.1893   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092    1.1084   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    1.2156    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723    0.9671   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201    1.0456    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.9946   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -0.9547    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715   -1.1399    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688   -1.1459   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449    1.2035   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.2497    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477    1.0092   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    1.0049    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994   -0.8720    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304   -0.8516   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0368   -1.1270   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9185   -1.1596    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6591    1.3332   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5486    1.2651    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2353    0.9585    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3552    0.9943   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225   -0.3164    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9908    0.7662    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2613   -0.6632    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3956   -0.5574   -0.6280 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 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8181

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
16 0.06
18 0.66
19 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00001FF500000001

> <PUBCHEM_MMFF94_ENERGY>
2.5067

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12498461 61 17749678485091078083
14251764 46 18410575084663078914
14251920 1 18410573980856483843
14344974 52 9006764389692681838
15061470 23 18411980251971001992
15510794 2 18201725042060329782
155225 1 13901908907838508834
21362267 2 18338220666227992812
21362267 20 17748827444508746410
21362267 313 18129945547133368082
22224240 67 18186519916648887858
232437 2 18259703393967469202
23521765 1 18341895190366816925
23581129 1 18409449184756242788
33684 2 18410575084663078916
59521270 166 12540688224886812251
67123 10 18410575088963320964
8209 1 18410856559639789581
9663363 56 17312820477644717005

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
44.17
0.86
0.64
17.41
0.07
0
0.65
-6.24
-0.48
0
0.06
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.051

> <PUBCHEM_SHAPE_VOLUME>
242.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
