NMPC 237-2-Heptadecanone (18027)
  -OEChem-10132317143D

 52 51  0     0  0  0  0  0  0999 V2000
    8.4417   -1.4016   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -0.4066    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    0.4785   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    0.3898   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -0.3178    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261   -0.4902    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.5620   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    0.3579   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -0.2873    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8535   -0.5181    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    0.5905   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1257    0.3304   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -0.2062    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4101   -0.5005    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    0.6419    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6774    0.3398   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330   -0.1732    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    0.6107    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -1.0818   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -1.0386    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.1542    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    1.1100   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.0092   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    1.0781    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.9363    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -1.0069   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181   -1.1727   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -1.1083    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    1.2451    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    1.1792   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5964    1.0554    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    0.9607   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -0.9845   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -0.8895    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466   -1.1051    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501   -1.2295   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    1.1894   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    1.2974    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1179    0.9325   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    1.0350    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.8518    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -0.8813   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4206   -1.1921   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4180   -1.1146    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    1.2963   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    1.2699    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7195    1.0166    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5618   -0.3041    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7224    0.9410   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    1.2480    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5695   -0.0760    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7937    1.2196   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  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 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  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 18  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18027

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
17 0.45
18 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 16 hydrophobe

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000466B00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.9386

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410575084663078927
14251764 18 17489872622571798602
14251764 46 18410855464423129095
14251920 1 18410855460128161792
15061470 23 18410854361033921513
15510794 2 18261116279320898475
232437 2 18413107264664316167
23521765 1 18341895194640665632
23581129 1 18409448089539640769
246663 6 17676207969978855204
28498 318 18409448072971655942
33684 2 18410573985151451145
67123 10 18410855469055700013
8209 1 18410575088963327456

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
41.09
0.88
0.61
14.24
0.08
0
0.36
0.05
-0.7
0
0.04
-0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.581

> <PUBCHEM_SHAPE_VOLUME>
234.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
