NMPC 242-2-Hexadecyl oxirane (58527539)
  -OEChem-10132317153D

 55 55  0     1  0  0  0  0  0999 V2000
   -9.5829    1.1916    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1906    0.8572    0.2742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9007   -0.6324    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -1.0404   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8010    1.4504   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3156   -0.4250    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156   -0.8853   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -0.2223    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -0.7116   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.1339    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616   -0.6036   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    0.0264    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -0.4170   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    0.2387    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -0.1809   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507    0.4219    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735    0.1060   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971    0.6864    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1730    0.2736   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5565    1.4714    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9025   -0.9148    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7088   -1.1980   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945   -0.7790   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881   -2.1333   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5772    2.4832   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9614    0.8131   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752    0.6678    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892   -0.6783    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.9756   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -0.6410   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.8673    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -0.4488    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -1.8065   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -0.4492   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.4114    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.9614    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -1.6965   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -0.3365   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.2543    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    1.1194    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.5082   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533   -0.1525   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    1.3300    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -0.0428    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.2744   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.1195   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    1.5123    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123    0.0764    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799   -0.9837   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331    0.4871   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9104    0.3499    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    1.7801    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056    0.6169   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0350    0.7022    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2889   -0.8152   -0.3326 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 20  1  0  0  0  0
  3  4  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 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58527539

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
70
67
13
62
33
52
50
6
19
51
10
76
65
22
2
29
74
16
38
8
75
31
17
84
79
9
44
77
71
46
36
24
54
80
23
61
3
48
42
53
72
64
5
66
45
73
56
26
86
68
57
47
35
82
25
12
58
60
37
43
41
39
28
59
87
49
55
18
27
15
30
81
85
40
14
78
32
83
7
20
69
63
21
4
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.05
20 0.1
25 0.1
26 0.1
3 0.09
5 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
037D0F3300000001

> <PUBCHEM_MMFF94_ENERGY>
1.2809

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 12035447242507103930
11638347 137 12540689315423396656
12498461 61 12829503554410765809
14251764 46 18260267460564869218
14344974 52 17131825508107399595
14428016 248 17458350744815541444
15061470 23 18411698803871708616
15510794 2 18343025501364075294
155225 1 18410011018772826961
16120349 18 13614515282428529282
1754911 235 17418372501865893404
18335252 98 12757143572371206440
21362267 2 17774425188496563272
21362267 20 12757155700859081857
21362267 313 18188202092899808730
232437 2 18131633408518410694
23521765 1 18342176683240964370
23581129 1 18409449197646614378
246663 6 7853572418178849451
28498 318 17918277541198929222
335352 9 14836403649212414490
33684 2 16056883533660596290
59567204 34 18340768144981105825
59682541 35 11963392955171929454
67123 10 17846500348786141458
8209 1 17703792531209252802

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
43.43
1.05
0.76
31.38
0.17
-0.04
14.45
-2.19
-2.35
-0.11
-0.27
0.06
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.338

> <PUBCHEM_SHAPE_VOLUME>
245.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
