NMPC 1601-Z-9-Octadecanamide (1930)
  -OEChem-12162311513D

 55 54  0     0  0  0  0  0  0999 V2000
    5.8034   -2.0307    0.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    0.0222   -0.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    2.7794   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    1.4578    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -2.4375   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -2.6512    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    2.8738    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    1.3306   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -3.6151    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -1.5074   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    4.1642   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -0.0249    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -3.3858   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.8050    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    4.2977    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -1.1808   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8445   -2.2238    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.6967   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    5.6273   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -0.9940    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    3.6133    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    2.8956   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    1.3553    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    0.6390   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -1.5221    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436   -2.2665   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -2.7759    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -3.5879   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    2.8045    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    2.0146   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.4865   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198    2.1260    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -3.8038    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -4.5208   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -1.3589   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.5751    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    4.2092   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    5.0217    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111   -0.0196    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -0.1504    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773   -4.2869   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -3.2582   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -2.7535   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586   -1.9418    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    4.2201    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    3.4763   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -1.1555   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -2.2561    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -0.5364   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    0.2420    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    5.7258   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    6.4671    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    5.7021    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   -0.0444   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    0.8686   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 20  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  3  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1930

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
47
3
76
74
98
36
99
77
26
14
53
2
32
6
107
16
91
37
73
70
51
89
83
88
90
15
4
61
55
116
115
94
33
78
114
117
30
71
67
112
49
50
31
85
45
21
110
81
18
23
64
95
103
96
19
63
12
109
28
66
119
79
42
24
59
10
46
118
27
20
29
92
43
54
57
72
104
56
8
87
100
80
113
75
93
13
38
41
62
17
35
52
106
7
68
39
82
121
11
58
22
102
86
5
97
40
120
9
108
69
111
84
48
65
44
60
105
25
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.8
20 0.57
47 0.15
48 0.15
54 0.37
55 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 19 hydrophobe
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000078A00000001

> <PUBCHEM_MMFF94_ENERGY>
2.0919

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18266176124810986938
10087517 78 18413101775722797442
10429389 16 17842861935855915486
1100329 8 18410578413632128517
12104220 1 18337945672413797782
13561361 72 18340189857171515120
13773456 30 17107328097009752588
14251764 75 17552083892525760913
14647877 51 18268429225229629672
15322535 138 17472694733083067220
15961568 22 18341333288644405239
17627616 140 17976544132329885780
18336668 15 18113904870310376645
20765182 5 18409730646890386390
21344244 246 17835787974912674847
21796203 349 17975738027256277129
373842 8 18195240247002038304
5047190 69 18342446029488286778

> <PUBCHEM_SHAPE_MULTIPOLES>
400.74
12.1
7.85
0.68
12.36
11.14
0
-7.35
0.39
1.84
-0.36
-0.03
-0.03
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.007

> <PUBCHEM_SHAPE_VOLUME>
253.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
