NMPC 294-2-Trifluoromethylbenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester (531209)
  -OEChem-10132317323D

 42 42  0     1  0  0  0  0  0999 V2000
   -1.6158   -3.0057    1.4347 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -2.5692   -0.2735 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -1.3312    1.5102 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    1.1617    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -0.0924   -1.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    3.8303    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    2.4874    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    1.5324   -0.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2877    4.5588   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    3.6517    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    0.3110   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    0.0356   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    0.3441   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.0632    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.8781   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -1.3310    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -1.9764    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    0.6102   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -0.4943   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -0.6893   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -1.8823   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -2.9083    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -2.0582   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    4.4400    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.9872    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    2.6968    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    2.0325   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    4.0765   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    4.6244   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051    5.5824   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368    3.2883    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    2.9719    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    4.6185    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    1.7403   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -2.1855    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.2618   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432   -0.7026    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -2.4776    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -3.7794    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -3.2634    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -2.9538   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110   -1.3159   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
531209

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
11 -0.2
12 0.09
13 0.63
14 -0.14
15 -0.15
16 -0.15
17 1.16
18 -0.15
19 -0.15
2 -0.34
20 -0.06
21 -0.07
22 0.14
23 -0.3
3 -0.34
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.43
41 0.15
42 0.15
5 -0.57
8 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
3 6 9 10 hydrophobe
6 12 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
00081B0900000001

> <PUBCHEM_MMFF94_ENERGY>
45.6872

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17977663443978345117
1100329 8 16609976033919864286
12403259 226 18408037429617932157
12507560 14 18343866610578870143
12553582 1 18339939108158503530
12633257 1 17828738948908581073
12788726 201 18195812856347119798
13052359 8 17619626882934797180
13134695 92 18272363183117789061
13140716 1 18199182876355444992
13533116 47 18267869565769711735
13583140 156 18197218272562082175
14223421 5 17976259363429367369
14866123 147 17330835717029324626
15230672 131 17759522562892538124
17138139 8 16900693603989698612
17804303 29 18261115162275713767
19049666 15 18336825424140577873
20832881 197 18336824174289160051
21202864 24 16249418262701568992
23175994 123 18342461408874714269
23558518 356 17473550144592549926
23559900 14 18189896602704399548
24893992 56 18267020545831922993
3004659 81 17750798749426067638
6442390 28 17258223393510362780
7097593 13 18199461232889850093
81228 2 17983868787211191372
9709674 26 18264768946673035463
9981440 41 17478865630393396281

> <PUBCHEM_SHAPE_MULTIPOLES>
439.77
7.13
5.01
1.31
0.05
5.96
-0.03
-6.02
-1.53
3.24
1.92
0.01
-0.07
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.867

> <PUBCHEM_SHAPE_VOLUME>
252.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
