NMPC 293-2-Trifluoroacetoxydodecane (536258)
  -OEChem-10132317313D

 44 43  0     1  0  0  0  0  0999 V2000
    4.2565   -1.6829    1.2824 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -2.4749   -0.5094 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505   -1.0047    0.7209 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    0.1386   -0.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529    0.2258   -1.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    0.4109   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    1.2042    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596    0.6667    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    0.8946   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -0.1818   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    1.7155    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506    0.0838    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    1.5060   -0.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1070   -0.7201   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4686   -0.3739    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    2.3860    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5792   -1.2043   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -0.2428   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -1.3465    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.6603   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.6605   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.9614    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    2.2768    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093    1.7292    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.4602    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.1757   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.1177   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237   -1.2444   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    0.0157   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    2.7799    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    1.4466    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    1.1526    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076   -0.1174    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    1.7052   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064   -1.7895   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361   -0.5435   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6826    0.6901    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4508   -0.5502    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.1029    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    2.3107   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    3.4387    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5443   -0.9420    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6422   -1.0266   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4092   -2.2734   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536258

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
766
176
39
5
744
252
227
443
539
453
115
72
152
23
291
347
84
723
64
661
13
332
504
693
66
33
34
127
8
201
452
784
43
50
424
2
394
203
155
141
163
16
772
529
506
114
334
86
547
22
691
648
17
662
3
213
20
95
109
647
530
570
251
10
59
104
510
451
250
173
687
63
187
473
408
344
341
509
196
62
40
91
92
148
415
99
348
78
26
671
82
521
189
7
65
199
697
36
315
147
505
71
190
139
25
359
164
417
21
363
333
31
787
9
240
522
489
113
297
222
68
603
357
30
418
75
263
317
230
306
571
168
593
458
160
156
519
712
311
471
467
133
191
749
531
465
633
768
640
544
620
287
67
685
118

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.34
13 0.28
18 0.66
19 1.08
2 -0.34
3 -0.34
4 -0.43
5 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00082EC200000001

> <PUBCHEM_MMFF94_ENERGY>
12.5328

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12319736973469744413
10066227 49 18410292502592991599
106641 1 17917705808580466416
10753850 27 18341892987539432001
11638347 137 14405193850062485869
11719270 70 17561368379248163799
13073987 5 18272932721815124377
13533116 47 18341894116625434897
13668630 136 18409730630000771215
13685833 64 18410855455886156513
14216079 64 18410292511034551231
14251764 18 18131353024806148201
15183329 4 18342183267378207163
15510794 2 17822012060282719241
15690457 1 18272085007366791551
1754908 1 13830135031884662671
1768 124 17917711275383524143
20165401 70 18272649030725063887
20397935 70 17489593337775169286
20621476 38 18412546514076827471
20621476 8 18187081746887099069
20645477 70 18409167697622812420
21130983 4 9223234049015902013
21150785 3 16805325513476315205
21315763 28 18341613738067956433
21344244 78 17846490427280450104
2215653 11 17749393671927193329
22224240 67 12823299001393580237
22956985 138 17485666852898809486
23035841 295 18273215318632022639
23081809 10 18272099305376502929
28498 318 18409165503258306829
3004659 81 18201445787201746932
328311 84 18186524319981727427
33532 11 18410574003249516983
3472631 163 11458723698229375098
4073 2 18191587673326272257
445580 37 15285629973065475255
465052 167 18342741801809771324
59682541 52 14345788310734940176
59755656 215 17458060457130266251
6025842 7 18334581287144985708
6438161 24 18040708160687971682

> <PUBCHEM_SHAPE_MULTIPOLES>
357.45
25.65
1.97
0.88
52.79
0.18
-0.06
13.93
-0.49
-4.13
0.24
-0.89
0.12
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.157

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
