NMPC 1527-Tetradecanoic acid methyl ester (methyl tetradecanoate) (31284)
  -OEChem-12162311233D

 47 46  0     0  0  0  0  0  0999 V2000
    6.7892   -1.0408    0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -0.6620   -1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -0.0218    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.8850   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.5287   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    0.3201    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -0.3573    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    1.2441   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8089    0.2289   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    0.6947    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9660   -0.6600    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    1.5549   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3141   -0.0938   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    0.9924    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4642   -0.9915    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -0.3213   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -2.3003    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -0.1154    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.0280   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.9950   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.8855    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    0.6477   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    1.5295    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -0.6717   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738    0.1909    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318   -1.3448   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570   -0.5126    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735    2.2421    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    1.3565   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236    1.2314    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8353    0.3387   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    0.5951    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -0.3170   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9481   -0.7516    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8387   -1.6690   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    1.6836   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    2.5549    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4577    0.9053    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    0.0146   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    1.7059    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    0.8539    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3675   -1.9894   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4952   -1.0971    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4183   -0.5670   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -2.7705    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   -2.1515   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -2.9535   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31284

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
16 0.66
17 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 15 hydrophobe
1 2 acceptor

> <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>
00007A3400000001

> <PUBCHEM_MMFF94_ENERGY>
1.7284

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12391510888558585060
10066227 49 18410573951061446203
11315181 36 10881399821573135773
11638347 137 18412546522598385139
125118 31 9223240649611022399
13533116 47 14117249330440052452
13685833 64 18412263930666290456
13885169 127 18410855439566403105
14202775 3 18334861663043131043
14216079 64 18409449167850823198
14251757 52 9943805582263130166
14251764 18 16200155396143816213
14251764 46 18408321107359198393
14428016 248 12251899271053170623
14617042 71 9871454444559896418
15510794 2 18040436628660674114
155225 1 8934993777344501418
15690457 1 18272647948144754799
15716309 27 18201437004436426325
20397935 70 17060063614890399342
20621476 38 18410573985156725902
20621476 8 18260545615880104181
20735858 18 16486975093938643597
21095086 128 18410572912443809827
21095123 145 13623540052726884681
21130991 4 17823129027027878082
21150785 3 13767924624607300857
21267235 1 18187083962483672749
21315763 28 18411981378033012409
22224240 67 12175623979974938629
23035841 295 18202001045253362503
232437 2 18410575111746666267
23521765 1 18341894121816914881
246663 6 18113337518585052169
28498 318 18335699434186946237
328311 84 18335423478338072017
33532 11 18410290311252127531
33684 2 17458339758162668737
5283156 175 18201721752014686273
5758199 1 10447932776306289589
59682541 35 12463565201916810303
59682541 52 13768203841069433722
59755656 215 17894910715458150691
6438161 24 17967525749982399010
8209 1 18040995168405530745

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
29.94
1.5
0.75
33.16
0.52
-0.09
14.61
-0.08
-3.43
0.05
-0.53
0.05
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.144

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
