NMPC 340-3-Butoxy-1,1,1,5,5,5-hexamethyl-3-(trimethylsiloxy)trisiloxane (545990)
  -OEChem-10152314393D

 57 56  0     0  0  0  0  0  0999 V2000
    0.2237    0.0164   -0.1773 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    2.2305    1.9944 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -2.8121    1.2135 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    0.6270   -1.6417 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    1.5005    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -1.1636    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    0.0568   -1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -0.3045   -0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    4.0706    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    1.4794    3.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.0290    2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -3.2253    2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -3.7506   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -3.4177    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    2.5008   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -0.1083   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.1541   -3.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    0.5823   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.0596   -2.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -0.0217   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921   -0.5031   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    4.5496    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    4.5571    2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    4.2310    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    1.5723    3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    1.9883    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    0.4183    3.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    0.9702    2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    2.5241    3.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    2.4685    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -2.7115    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -4.3019    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -2.9125    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -3.5597   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -3.4399   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -4.8274    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -3.2351    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -4.4915    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -2.8978    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    2.9644   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    2.8721   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    2.8168   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    0.2522   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -1.2000   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.1709    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -0.9332   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    0.5214   -3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323    0.5831   -4.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    0.6353   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    1.5906   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.9412   -2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    0.7134   -3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    0.9642   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720   -0.7060   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204   -1.5017   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1952   -0.5524   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    0.1773   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
545990

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.19
10 -0.08
11 -0.08
12 -0.08
13 -0.08
14 -0.08
15 -0.08
16 -0.08
17 -0.08
18 0.28
2 0.54
3 0.54
4 0.54
5 -0.59
6 -0.59
7 -0.59
8 -0.58
9 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 21 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000854C600000001

> <PUBCHEM_MMFF94_ENERGY>
-2.7685

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17473789168044097960
11421498 54 18340768144131039113
11578080 2 17758412046260187685
12592029 89 17604140441913966094
12716301 132 17684067455325124411
13149001 5 18125721437590437308
133893 2 17680723522938411246
14817 1 12309530429723892376
15420108 30 17118056019583462628
17980427 23 16755508505369202680
17980427 26 17323565853535918038
18915476 22 17242189967129912259
20600515 1 16698599145425648969
20602899 9 18187663409031815286
21524375 3 16515676766892301804
23419403 2 17694515036297670153
23526113 38 18126849532283603460
23557571 272 16988567866577719996
238 59 17532100405691847198
266924 78 17753914721774500973
298252 57 17313382378576409980
68419 9 17840025135209134948
81228 2 17702967875755465784

> <PUBCHEM_SHAPE_MULTIPOLES>
481.54
6.25
4.71
3.92
3.46
2.18
0.71
-0.72
-7.95
-0.7
4.89
0.74
-1.04
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.8

> <PUBCHEM_SHAPE_VOLUME>
319.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
