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Showing structure for CHEM011975: Silane, triethoxy(2,4,4-trimethylpentyl)-
169694 -OEChem-10101915463D 50 49 0 1 0 0 0 0 0999 V2000 -1.5469 0.0634 0.4157 Si 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -0.6387 1.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 0.0656 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 1.6494 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -0.3652 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -0.7322 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5621 -0.9994 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -0.9012 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 1.1553 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0617 -0.5909 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 -0.9179 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 -1.7070 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4653 -1.7967 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 1.0569 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 2.3228 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 -2.2278 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 0.8368 -3.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 3.7269 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 0.2799 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 -2.0810 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -0.6052 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -1.9658 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -0.5874 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 1.4176 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 1.6675 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 1.5828 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 -0.1186 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2671 -1.6610 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8888 -0.1749 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 -0.4995 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -2.0104 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1731 -0.6534 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -1.4597 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -1.6983 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 -2.7375 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -1.5818 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 -2.6133 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6532 0.9922 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 2.0590 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 1.8077 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 2.3797 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 -3.1194 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 -1.4266 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 -2.4456 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 1.5853 -3.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 -0.1595 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 0.8911 -3.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 4.2752 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 3.7021 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 4.2764 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 169694 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 8 26 92 31 48 17 4 14 21 98 49 46 29 33 73 54 103 71 87 62 88 89 39 36 84 52 15 50 56 34 99 19 25 7 9 101 63 68 59 44 5 97 11 13 67 12 32 30 38 28 51 20 80 60 2 91 57 23 104 102 18 10 69 43 45 22 40 100 55 93 76 1 37 96 64 24 27 94 81 78 79 74 90 86 16 85 75 6 95 47 65 41 53 61 58 42 82 35 77 66 70 83 72 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 0.97 13 0.28 14 0.28 15 0.28 2 -0.58 3 -0.58 4 -0.58 8 -0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 12 hydrophobe 4 5 9 10 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000296DE00000003 > <PUBCHEM_MMFF94_ENERGY> 31.3638 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 14273463587443890834 12173636 292 18124323709277309787 12507557 5 18260543412350826264 12553582 1 17988362671727981380 12596602 18 17822836642722595504 13214271 11 18202286875010458947 13583140 156 18187348931637398646 14787075 74 18117282668984126002 1813 80 17703800253096285957 18785283 64 17833273403776119801 192875 21 15791737437639614847 20600515 1 17971784239461887907 21061003 4 18343022233178111123 21304303 282 17687719680628660528 21339142 36 18409726266324294739 21524375 3 16904684779674325929 2306618 200 17968377844748174929 23352939 185 17822872985928920357 23402539 116 18060128830575104646 23419403 2 18264194989034854741 23557571 272 18339097998442171990 23558518 356 17693935198543202177 23559900 14 17897990357929733498 3286 77 18265904738184492345 57100710 210 17749103422016448183 > <PUBCHEM_SHAPE_MULTIPOLES> 371.04 8.5 2.82 2.19 5.89 2.55 -2.1 -4.74 0.5 -1.81 1.51 -2.32 0.64 1.83 > <PUBCHEM_SHAPE_SELFOVERLAP> 676.464 > <PUBCHEM_SHAPE_VOLUME> 239.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011975: Silane, triethoxy(2,4,4-trimethylpentyl)-
