NMPC 1356-Octyl heptanoate (521326)
  -OEChem-12162307103D

 47 46  0     0  0  0  0  0  0999 V2000
   -2.7228   -1.2475   -0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -0.7069    1.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -1.7264    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595   -1.2245   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -1.8502   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -1.0302    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -2.3314    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    1.9477    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    1.5878   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -0.4604   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    2.6502   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -2.4977   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    0.8587   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    2.9848    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -0.4375    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623   -0.2290    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    3.7124    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -1.0378    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -2.7006    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.9317   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -0.2702   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.5531   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -0.8772   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -0.3491    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -1.9895    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -1.6081    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -3.2904    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    2.5986    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    1.0444    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    2.5031   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    0.9694   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    2.0063   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885    3.5702   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    0.4894   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -1.1488   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -2.8957    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -3.2119   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    0.6336   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    1.5019    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    3.6124    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.0638    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    0.4827    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    0.1768   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -1.1651    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    4.6540   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    3.0971   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    3.9421    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  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 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 36  1  0  0  0  0
 12 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 17  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
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521326

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.28
13 0.06
15 0.66
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 10 hydrophobe
5 8 9 11 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0007F46E00000002

> <PUBCHEM_MMFF94_ENERGY>
-1.0807

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18266177227941939654
10730089 173 18409170992036801966
10759866 29 17969217833499544338
12596602 18 17095243627265990626
13402501 40 18411978066122337440
14142880 1 18128550258197913841
14647877 51 18269269239845715656
15006816 218 17979350094688811232
18336668 15 18113902684689286476
20765182 40 18410001123379037490
21141583 151 18268991999183902046
23402539 116 18341887494292338142
23557571 272 18270975552979273094
539174 4 17548737356723507355
59567204 34 18410013265309858724

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.67
4.21
0.92
13.39
3.54
0.03
-2.52
-0.67
-0.41
0.63
-0.36
0.08
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.762

> <PUBCHEM_SHAPE_VOLUME>
215.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
