NMPC 1271-Methylpentadecanoate (23518)
  -OEChem-12162305413D

 50 49  0     0  0  0  0  0  0999 V2000
   -8.3395   -0.6189   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2557    1.4196   -0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.5200    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    0.3699    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    0.3179    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -0.4168   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.5688    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162    0.4175    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    0.2721    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -0.4177   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.5644    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0736    0.4153    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    0.2245    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454   -0.4060   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9880   -0.6308    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5902    0.4615   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467    0.1957   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6021    0.0491   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -1.1969    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -1.1439   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726    1.0661   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    0.9803    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    0.9293    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.0074   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -1.1570    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.9862   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -1.2456    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -1.1931   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949    1.1801   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    0.9519    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.8875    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.9645   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -1.1880    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681   -0.9429   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -1.1950   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -1.2490    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317    1.2159   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171    0.9027    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    0.8872    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281    0.8826   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -1.2093    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179   -0.8790   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -1.2277    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -1.3068   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5802    1.2572   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4883   -0.1437   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6620    0.9241    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3877   -0.7107   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6560    0.6431   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7558    0.6813    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23518

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
36
41
45
29
18
14
44
26
65
9
66
52
62
8
54
24
70
59
23
11
3
38
40
61
32
50
35
2
63
27
28
4
12
57
21
5
25
49
43
64
34
15
48
20
16
67
46
53
68
30
60
6
39
13
31
7
51
10
37
56
19
33
55
42
47
17
22
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
15 0.06
17 0.66
18 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 16 hydrophobe
1 2 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>
00005BDE00000001

> <PUBCHEM_MMFF94_ENERGY>
2.8344

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17989491835788565171
12091667 2 18412263939968355587
14123256 10 17489870435990255174
14251764 18 17894346661740169825
14251764 46 13901908912428745140
14251920 1 18412263934528734546
14428016 248 17458070365514479180
15510794 2 18410860957840009042
21150785 3 13973966501913301362
21362267 313 18189047600209204520
22224240 67 16081088194791372378
232437 2 18342738520333762342
23521765 1 18341895194672366154
23581129 1 18409448089539601794
246663 6 10952051160695862698
28498 318 18202566160065590390
33684 2 18409166610900952594
59567204 34 18270964536652734417
67123 10 18410855468718096390
8209 1 18410855464423142091

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
39.43
0.86
0.62
16.05
0.07
0
3.01
-2.84
-0.47
0
0.08
0
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.443

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
