NMPC 185-2,5,8,11,14-pentaoxohexadecan-16-ol (90255)
  -OEChem-10102317103D

 41 40  0     0  0  0  0  0  0999 V2000
   -0.4084    2.5208    0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    1.5752   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.6514    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.1347    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -1.6655   -1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -3.2271    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    3.3747   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    2.9191   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    2.9158    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    1.9716    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    1.1009   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.3332   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.2823    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -1.6665    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -2.4909   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -3.2936    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -2.9359   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    3.3113   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    4.4098   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    3.5668   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    2.9652    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    3.9415    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    2.8671   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    1.9879    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    2.2779    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    1.1457    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    1.7272   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -0.7048   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -0.3827   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -0.0011    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -0.2750    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -2.4031    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -1.9293    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -2.5535   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -2.8851   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -4.3412    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -2.8758    0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -2.8785   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -3.7016   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -3.2050   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -3.7476    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90255

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
17 0.28
2 -0.56
3 -0.56
4 -0.56
41 0.4
5 -0.56
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor

> <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>
0001608F00000001

> <PUBCHEM_MMFF94_ENERGY>
32.1406

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 18338524143550831922
12539773 59 17702682062956621531
12596599 1 17702130090480321958
13122387 1 17545043701701898003
14251705 54 18409459076187511240
14251757 17 17898817272335566461
14251757 5 17404043430542844614
14916288 52 18050293570067877964
152267 14 18195240027573902486
19026451 147 18122881352007313795
19930381 70 18048887586880816715
4283 87 18341331196915742831
9795274 37 18041851597004455714

> <PUBCHEM_SHAPE_MULTIPOLES>
314.64
7.23
5.76
1.13
1.71
0.3
0.02
3.24
-0.86
-0.91
0.13
0.55
1.06
-2

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.325

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
