NMPC 1340-Octadeca-10,12-enoic acid (49823191)
  -OEChem-12162306503D

 52 51  0     0  0  0  0  0  0999 V2000
    8.8582   -2.4159   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916   -3.0678    0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    2.0486   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    0.7267    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    2.1873    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    0.5273   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    3.5106   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -0.8068    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    3.6624    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -0.9561   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271   -0.8555    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374   -1.9504   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212    2.6381   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629   -1.0190   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8033   -1.7869    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5838   -2.2459    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    1.8164    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.0115    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    0.8325   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7164   -2.8571   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    2.1004   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    2.8856    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.6809    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -0.1061   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.1020    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    1.3475   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    1.3504    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    0.5887   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    3.6317   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    4.3374    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192   -1.6327   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -0.8862    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    3.6230    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    4.6568   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5731   -0.1283   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061   -0.9457   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924    0.1254   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -0.8657    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2667   -1.9449   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9767   -2.9302    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    2.5904   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -0.9915   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -2.0089    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1632   -0.8032   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8796   -1.8082    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    1.8749    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484    0.0623    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    0.7714   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6950   -2.8390   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7487   -2.6922   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4090   -3.8534   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   -3.2640   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 52  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 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  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  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 16  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 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  2  3  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  3  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49823191

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
2
24
127
17
105
80
122
45
19
147
60
99
56
91
85
7
131
46
129
18
138
47
13
30
40
160
149
154
142
71
130
55
53
3
150
89
144
67
61
77
101
6
86
12
123
27
146
157
97
94
44
82
43
109
48
110
28
90
84
132
74
8
51
158
41
34
155
141
38
33
70
4
59
9
10
23
87
128
81
108
79
64
75
76
106
93
104
96
32
137
31
116
151
15
39
139
35
148
102
58
145
37
52
113
95
136
78
83
114
135
62
92
117
63
22
65
68
54
159
25
103
112
50
156
11
69
153
14
126
29
134
26
36
42
107
66
49
16
125
115
5
111
88
21
73
133
143
140
57
120
98
152
124
118
100
119
72
121

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.06
13 -0.29
14 0.14
16 0.66
17 -0.15
18 -0.29
19 -0.15
2 -0.57
41 0.15
46 0.15
47 0.15
48 0.15
52 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 16 anion
5 11 12 14 15 18 hydrophobe

> <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>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02F83DD700000001

> <PUBCHEM_MMFF94_ENERGY>
2.4402

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18266740367797529631
10411042 1 18411138034649103657
10917259 69 18266173939047829285
11273773 46 18408879621560982125
11374522 155 10303812099257487475
11463208 1 17755310303465142899
11761917 87 18188503492641567827
12592606 108 18411701024237522513
13248334 5 18050287269310020857
13533116 47 18126566954403105521
14216079 64 18412263978185250341
14344974 204 18196655099724724214
14428016 167 18341046406720619631
14919807 6 17822836638680731805
14931854 50 17676202459593798289
15152005 77 18130785642663113471
15519825 34 15266761321986697709
15773216 30 18191310584002840260
1768 4 8718830916694394543
19841028 212 18410854403808904483
20165401 70 18270960275754526159
2026 5 18411697708454887047
20621476 66 9727625108205784264
21304304 249 18411140268390157599
21307412 95 17676493895422627315
21585483 132 17678448668289395538
23523787 8 15430036577949890096
23523788 1 17417542319480105716
23569943 247 18340490067260008739
270888 7 9223230741200591720
2835820 83 18411139129860346583
393628 194 9583226241392241235
406291 66 18411418405823941846
5470011 282 17386017212177050180
5718773 13 18410856559734930000
6327066 14 8718824288626621544
6712543 237 15913331299305499141

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
31.56
4.75
0.71
14.82
1.82
-0.01
-50.37
1.72
-2.61
-0.09
-0.01
-0.04
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.07

> <PUBCHEM_SHAPE_VOLUME>
250.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
