NMPC 403-4,8,12,16-Tetramethyl heptadecan4-olide (567149)
  -OEChem-11112300313D

 63 63  0     1  0  0  0  0  0999 V2000
   -4.5494    0.9110    0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924    2.0450    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.3109    0.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4258   -0.1130    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -2.2946   -0.8319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7249   -1.3137   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -1.0891   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348   -0.5332   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.0808   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -2.2888    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716   -0.6265    0.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1718   -2.0550    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9216    0.0559   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -1.4287    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    0.4351    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -2.5431   -2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699    1.8902    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    1.1276    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1908   -0.5795    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    2.4299   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    2.3507   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    3.1584    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    2.8530   -2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936    0.7980   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    0.0682    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -3.1893   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -2.2231    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -1.4775   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.8619    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -0.1988   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.0386   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -1.5803   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -2.7889   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -1.0791   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -3.3249    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -1.6625    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -0.4260   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -2.3193    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -2.7657    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634    0.4803   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6432   -0.6738   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -2.4155    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748   -1.4659    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -1.2483    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.3665    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    0.2077    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.8713   -2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -3.3367   -2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.6433   -2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    2.0086    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    2.5243    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500   -0.6858    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    0.3609    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839   -1.3874    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    1.8891   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    3.4748   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    1.3076   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    4.1960    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    3.1733   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    2.7225    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    3.9046   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    2.7605   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    2.2692   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  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  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
567149

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
10
43
26
46
18
62
39
13
33
61
21
25
65
37
7
40
63
5
55
69
31
66
47
48
41
32
16
28
22
15
35
56
2
8
9
68
14
17
49
42
38
24
53
6
20
3
30
54
50
27
4
44
19
12
57
59
67
52
45
11
64
34
51
23
58
36
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.06
18 0.66
2 -0.57
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 19 hydrophobe
1 2 acceptor
3 21 22 23 hydrophobe
5 1 3 8 13 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008A76D00000001

> <PUBCHEM_MMFF94_ENERGY>
31.4922

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17822847568834481092
10763959 59 18341616975692621494
11045977 3 17967816058889582138
12403259 118 18339635754138774466
12422481 6 18261107465699698277
12633257 1 17386833067216987290
13075007 39 17822304529595135144
13583140 156 18113613491361289571
14251764 38 18338801113481765817
15324115 91 13901916613358251180
15475509 84 17537139364740560458
17810953 82 18412826897773402120
20715895 44 18342458089186877705
21033648 29 16878212105000975935
21298829 104 18343300375007570840
21859007 373 17096635523414392293
23559900 14 18267040378872376159
245318 6 18337681917665119877
34797466 226 13686001129940095467
474 4 18411980269119164267
5104073 3 18261126170936010507
513532 50 17704079499617888836
57724786 102 17967819395905026444
67856867 119 18412542133030824429

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
15.46
3.71
1.59
15.39
1.55
0.73
5.19
-4.81
-3.87
1.25
-0.44
-0.08
-1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.672

> <PUBCHEM_SHAPE_VOLUME>
285.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
