NMPC 1524-Tetradec-13-enal (522841)
  -OEChem-12162311223D

 41 40  0     0  0  0  0  0  0999 V2000
    7.7933   -1.3115   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -0.2709    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    0.5688    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.6175    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -0.3175   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -0.1737    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    0.5213   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    0.6601    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -0.3691   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -0.1320    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3207    0.4284   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.7154   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370   -0.4435   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294   -0.0875   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5614   -0.4059    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -0.9054    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -0.9376   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    1.2219   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    1.2178    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.2617   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    1.2814    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.9518   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.9851    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -0.7841    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -0.8774   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    1.1702    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    1.1736   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    1.3452    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.2899   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.0352   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270   -1.0133    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -0.7402    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -0.8431   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884    1.0820    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    1.0851   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    1.3840    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068    1.3353   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5864   -1.1325   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.5153   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4173   -1.0578    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5659    0.2689    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  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  2  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
522841

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
55
109
128
53
83
40
137
75
103
10
99
59
101
11
57
23
14
27
145
62
76
142
68
81
119
73
123
134
139
6
121
114
43
113
97
65
82
67
56
26
146
87
95
28
90
2
108
35
44
70
84
63
144
24
52
91
71
130
117
92
89
64
77
141
16
20
54
9
3
85
125
115
38
15
46
129
143
45
122
41
47
33
106
112
132
12
58
98
116
66
5
105
74
126
34
102
100
51
120
79
48
78
104
118
22
86
140
138
30
80
72
49
36
13
94
88
7
136
96
93
29
8
131
18
111
37
17
50
133
135
69
124
21
127
32
4
31
110
107
60
19
39
61
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.14
12 0.06
13 -0.29
14 0.45
15 -0.3
38 0.15
39 0.06
40 0.15
41 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0007FA5900000001

> <PUBCHEM_MMFF94_ENERGY>
1.2954

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18340769226627114238
11315181 36 11674882174276470965
11638347 137 14620518900880741148
12091667 2 17894347783750000685
14123256 10 18410573985167288387
14251764 18 18273497861984711553
14251764 46 18410856568234998914
14729087 3 11599731662535277435
155225 1 7997677703010310462
15716309 27 18131067151481895341
17834076 25 18408603664625398045
18006028 8 17775566442145869633
20621476 8 18260264140075017167
21095086 128 18114179739659254899
21150785 3 15213018249876700059
21267235 1 18408324384408949005
21315763 28 18411981364362107433
22224240 67 12901545758208760545
23035841 295 17561361790045397743
232437 2 18413389848090852751
23521765 1 18341894095134306117
246663 6 18410576184179987943
28498 318 18412824668616556998
33532 11 18410290285957285250
33684 2 18342457041367721095
67123 10 18335702767134386876
8209 1 18410573989446431429

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
28.6
0.88
0.65
2.48
0.05
0.01
5.17
0.11
-0.66
-0.01
0.28
0
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.969

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
