NMPC 1369-Oxirane, tetradecyl- (1,2-epoxyhexadecane) (23741)
  -OEChem-12162307153D

 49 49  0     1  0  0  0  0  0999 V2000
    8.8918   -0.2218    0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694    0.1574   -0.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5128   -0.6087   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    0.1990   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    1.0898    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -0.5672   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.2299   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -0.5429    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    0.2865   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -0.4713    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.3113   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -0.4061    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974    0.3951   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753   -0.4023    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5542    0.4254   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8321   -0.3593    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0721    0.4850    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374    0.3568   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082   -1.5094   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -0.9528    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    1.1306    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.4916   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119    1.2652    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367    1.9312    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -1.5013   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.8475    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065    1.1577    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.5227   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -0.8137    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.4778   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    0.5349   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    1.2331    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -0.7197    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -1.4226   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    1.2578    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.5779   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -0.7089    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -1.3331   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    1.2912    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060    0.7422   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -1.2665   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2393   -0.7994    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5959    0.8090   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057    1.2994    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8733   -1.2551   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255   -0.6955    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0749    1.3769    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1228    0.8063   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9749   -0.0927    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  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 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23741

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
18 0.1
2 -0.05
23 0.1
24 0.1
3 0.09
5 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00005CBD00000001

> <PUBCHEM_MMFF94_ENERGY>
1.8076

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17346601893970611419
11638347 137 15574709184651463768
14123256 10 18410575080368111622
14251764 18 17603584114873643400
14251764 46 18410575084668373167
14428016 248 16271932631284646977
155225 1 17774719853733888592
16120349 18 18342736356071418584
20621476 8 9079116648530787395
21095086 128 11314308356200475193
21150785 3 16558751213210733706
21362267 313 18265330612251471994
22224240 67 18333449850676989274
232437 2 17603304847341558362
23521765 1 18341895190398484911
23581129 1 18409449184756236295
33684 2 18410573980856490338
5283156 175 13406792220939779558
59682541 35 18335703862139934083
67123 10 18410856568234998919
8209 1 17918275350775969239

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
36.67
0.84
0.68
14.92
0.05
-0.01
4.68
-3.4
-0.41
-0.04
-0.3
0.03
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.765

> <PUBCHEM_SHAPE_VOLUME>
220.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
