NMPC 1104-Heptadecanoic acid (10465)
  -OEChem-12162301323D

 53 52  0     0  0  0  0  0  0999 V2000
   10.1241    0.5848   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064   -1.4481    0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -0.2874   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    0.5053   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    0.5418    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782   -0.3787   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.3066    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    0.4591    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    0.5744    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -0.4221    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -0.2737    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119    0.3676    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    0.5587   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7984   -0.4600    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239   -0.2885   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0710    0.3862    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740    0.5907   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3138   -0.4740   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0388   -0.2298    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -0.8860   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -1.0023    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    1.1969   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    1.1210    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    1.1666    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    1.2253   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -0.9505   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -1.1034    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -0.9449    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.9697   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894    1.1994   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405    1.0129    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    1.2252   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    1.2252    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712   -1.1544    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -0.9928   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.9184    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489   -0.9379   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5167    0.9342    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255    1.1107   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    1.2342    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    1.1918   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128   -1.1799    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7826   -1.0459   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333   -0.9254    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279   -0.9607   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0426    1.1374   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1284    0.9254    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710    1.2611    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    1.1910   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3868   -1.2205    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2998   -0.9972   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2130    0.1490   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9634    0.0776   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 53  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  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>
10465

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
17 0.06
19 0.66
2 -0.57
53 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000028E100000001

> <PUBCHEM_MMFF94_ENERGY>
-1.002

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
14251764 46 18410573985151451137
14251920 1 18410856555344822272
15061470 23 18410291406505971053
15510794 2 18408045113272850115
20812841 46 17489300911476100312
21362267 20 18187646937928409011
232437 2 18412825789529297975
23521765 1 18341895194714596608
23581129 1 18409448089539588805
33684 2 18410855460128161793
67123 10 18410575088963327461
8209 1 18410575088958052704
9663363 56 16153426160838289748

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
44.84
0.87
0.61
15.24
0.08
0
4.14
-0.06
-0.68
0.01
0.1
0
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.263

> <PUBCHEM_SHAPE_VOLUME>
242.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
