NMPC 385-4-(1,1,3,3-Tetramethylbutyl)phenyl trimethylsilyl ether (528938)
  -OEChem-10152314533D

 49 49  0     0  0  0  0  0  0999 V2000
    4.3655    0.3738   -0.1558 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.1443    0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -1.2522   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396    1.3162   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -0.1880    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944   -0.8708    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -2.5726    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -1.5789   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250    2.0546    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    1.5016   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    2.0044    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.6472    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.7744   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.3018    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -0.4291   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -0.1929    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466    0.8396    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -1.1937   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    1.7670   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -0.5631    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -0.1992    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -2.4481    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -3.3559    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -2.9523    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -2.4555   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -1.8216   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -0.7623   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    1.9844    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4180    1.6278    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701    3.1192    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5734    0.8942   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    2.5478   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    1.2475   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    3.0887    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    1.8546    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    1.6838   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -0.7183    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -0.9481   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -0.1168    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.3574   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    0.0459    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    0.9927    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    1.7631    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -2.0262   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -1.4715   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427   -1.0518   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    1.9593   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    1.5219   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    2.6878   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  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 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  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 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
528938

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
26
11
25
7
19
8
16
22
9
23
27
3
17
18
2
24
5
20
4
13
6
14
12
10
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.54
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.08
18 -0.08
19 -0.08
2 -0.38
3 0.14
37 0.15
38 0.15
39 0.15
40 0.15
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 7 8 hydrophobe
4 4 9 10 11 hydrophobe
6 6 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0008122A00000001

> <PUBCHEM_MMFF94_ENERGY>
66.6639

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 10592043557165184472
11315181 36 17895469345476065440
11405975 8 18410294684061519906
11543360 7 18266745860358905902
11552529 35 14419003767573652560
12173636 292 18335700584895679878
12616971 3 17676489458399955388
12670546 177 16056587790307058976
12916748 109 18261117395505551394
13583140 156 17917426570960171070
13760787 5 16200441264756149610
14251764 30 13756634921213952277
14251764 38 18269833284604750160
14251764 75 17197714606192678729
14573314 32 18344148081666626494
15209294 21 17603864498781058696
15239154 128 17967250892943577636
15309172 13 16008745818646744874
15534591 1 18187086148157601587
15788980 27 18272653463367929662
15880784 105 12179855986970819604
17349148 13 14189570854033056334
17844677 252 18335711593392302970
18186145 218 17458344169621342598
19862831 5 15482669061272667566
20645477 56 18410297999364484515
20645477 70 17060628780846842454
20871999 31 18201430407108131751
21864079 5 17603301561828986916
22079108 93 17240777184998760193
22094290 60 18341894151000899810
23114952 82 17487068768635543053
23227448 37 18260270771557698637
23402539 116 18335132116394164176
23493267 7 18342175553079269819
23557571 272 18272653484357261601
23559900 14 18342181016974008734
4028521 119 18337666430271571509
4175511 318 18060421330379312903
474 4 17603591876022297116
5104073 3 18409162217207633250
5281201 14 18410582807657836174
59682541 52 16342291342704141709
633830 44 18113341925074012678

> <PUBCHEM_SHAPE_MULTIPOLES>
403.35
10.95
2.2
1.52
10.6
0.15
-0.15
4.22
-0.87
-2.44
-0.2
0.1
-0.04
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.192

> <PUBCHEM_SHAPE_VOLUME>
247.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
