NMPC 1366-Oxalic acid; ally nonyl ester (6420231)
  -OEChem-12162307143D

 42 41  0     0  0  0  0  0  0999 V2000
    1.5778   -0.2088   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    1.6666   -0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    0.1502   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -1.7313   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530    0.4218   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -0.3928   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9169   -0.4422   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    0.5202   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460    0.3188    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -0.2937   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4683   -0.5938    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    0.5936   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7537    0.2119    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.4650   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -0.5299   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349   -0.6583   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    0.2359   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729    0.2669    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    1.0523   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    1.0992    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -1.0538   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.0325    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9151   -1.1165   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658   -1.0832    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    1.1934    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    1.1470   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    0.9328   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2384    1.0111    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -0.9190    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -0.9897   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5207   -1.2449   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3745   -1.2419    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    1.2594    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937    1.2037   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7436    0.8460    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8918    0.8532   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6160   -0.4586    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376   -1.2868    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -1.3038   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    0.8947   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2192    0.9392    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -0.3710    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6420231

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
46
28
33
16
35
2
47
14
17
22
58
51
36
29
44
13
43
38
54
49
48
6
19
37
31
9
42
24
25
45
59
21
5
8
30
39
11
32
63
20
57
60
55
50
56
41
3
15
10
64
61
4
7
27
53
23
18
52
62
26
12
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
12 0.28
14 0.72
15 0.72
16 0.42
17 -0.29
18 -0.3
2 -0.57
3 -0.43
4 -0.57
40 0.15
41 0.15
42 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0061F70700000001

> <PUBCHEM_MMFF94_ENERGY>
9.7549

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17346882269477814419
13533116 47 14189302504207397278
13885169 127 18335702711690351549
14123256 10 12324240568596393247
14251764 18 18341897380947954385
14251764 46 18409730664033227970
14428016 248 14333129701704153611
16120349 18 18341328985409064032
17834076 25 9655576309706724278
18006028 8 18131632283511194833
21095086 128 13984660356574357513
21150785 3 16081089281808396991
22224240 67 17561079215974076774
232437 2 18409167705690656938
23521765 1 18341895194645920909
246663 6 17530967986493705313
28498 318 18411419488772541351
33684 2 18410573985151451147
5283156 175 14562527371396368336
59682541 35 17346877875436211035
67123 10 18410856572535253965
8209 1 18410293614535191053

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
31.13
1.01
0.64
27.26
0.04
0.03
1.02
3.75
-0.74
-0.03
-0.22
-0.01
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.709

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
