NMPC 355-3-Heptafluorobutyroxydodecane (534407)
  -OEChem-10152314443D

 50 49  0     1  0  0  0  0  0999 V2000
    3.4209   -0.0693   -1.8810 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    0.8711   -0.3066 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    2.5329   -1.6198 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    1.2608   -1.0650 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    2.8767    1.0916 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    1.6245    1.5934 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    3.4781    0.4812 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.4866   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -0.6349    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -1.7403    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -1.3049    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -2.0825    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -0.8932   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -2.5426    0.5424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5380   -0.4214    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -0.0419   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -3.8149   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9077    0.4603    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    0.9088   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -4.3039   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -0.5982    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    0.4518   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2246    1.3855   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    1.6701   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    2.4141    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -0.9417   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -2.6088   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.4613    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -2.1247    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.8659    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -1.1931    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.0885   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751   -1.7427   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -2.7882    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -1.2153    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193    0.4429    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    0.7380   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264   -0.9100   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -4.6180    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -3.6353   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317   -0.3360    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802    1.2993    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842    0.0782   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5381    1.7197   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -4.5165   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -3.5575   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -5.2230   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0255    2.2361    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551    1.7017   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6751    0.5856    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
534407

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
21
28
46
47
38
7
2
36
37
35
49
22
52
11
14
45
10
16
51
42
39
26
5
31
12
17
40
3
30
48
24
32
23
18
6
44
15
9
41
19
29
20
43
13
27
4
34
50
8
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.34
14 0.28
2 -0.34
21 0.66
22 0.74
24 0.68
25 1.02
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.43
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 20 hydrophobe
1 23 hydrophobe
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0008278700000001

> <PUBCHEM_MMFF94_ENERGY>
9.0045

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905888072226496402
10638233 991 18272091566367324441
10675989 125 18342175592040301233
12769317 202 18409446998908370955
12778500 126 16370998590203030785
13533116 47 18339923723954765053
13878862 14 18261936476577267231
13944108 23 18261680293914616989
14931854 50 18270697423133603085
15183329 4 17561366172088829217
15322687 12 18410854386966626057
17810953 82 18334292093657901993
18335252 114 18412259502623846671
20157964 124 18409449159909923439
20715895 44 18411412947263004289
21304303 282 17412439696464147750
21344244 78 17974265660933181051
22289505 5 18336549317714959087
23559900 14 18340204099183413219
255183 451 17913213057434941839
3060560 45 18342182193531407702
397830 11 17968393303638584587
44317340 157 18412826885616597827
44555599 121 18127695929864962169
495365 180 18341326803053396851
513532 50 17989207023295432118
5312510 48 18410292519661740393
59521099 67 18129654189204924289

> <PUBCHEM_SHAPE_MULTIPOLES>
451.83
16.6
4.36
1.28
59.21
1.52
-0.06
-8.5
-3.4
-7.34
-0.3
-1.13
-0.21
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.448

> <PUBCHEM_SHAPE_VOLUME>
270.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
