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Showing structure for CHEM045381: trichloro(hexadecyl)silane
22184 -OEChem-10101916223D 53 52 0 0 0 0 0 0 0999 V2000 10.4397 1.1090 -0.0817 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0205 -1.1897 1.7705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0959 -1.5271 -1.4867 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -0.1873 0.0166 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 -0.2511 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 0.6450 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 0.5319 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -0.1903 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 -0.3632 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 0.6556 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 0.4708 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 -0.1246 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7853 -0.4236 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 0.7156 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1009 0.3594 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9745 -0.1283 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3419 -0.5340 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2559 0.7147 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6247 0.2983 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8617 -0.5812 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 -0.9082 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.9019 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 1.3025 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 1.2881 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 1.2006 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 1.1710 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -0.8367 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -0.8525 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2474 -1.0024 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2356 -1.0249 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 1.3591 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 1.2660 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 1.0949 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 1.1472 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -0.7069 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -0.8536 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 -1.1149 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7621 -1.0390 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.3297 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 1.4075 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1225 1.0620 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1309 0.9626 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 -0.8164 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 -0.7533 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3326 -1.2306 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3151 -1.1371 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 1.4551 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 1.2869 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6288 1.0078 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6654 0.8855 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9049 -1.2833 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8676 -1.1569 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7667 0.0338 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22184 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 38 14 10 2 17 22 16 24 44 26 32 23 3 25 30 12 27 42 6 9 28 41 21 18 34 36 40 7 19 43 8 33 4 13 45 31 5 35 15 29 39 11 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.37 18 -0.08 2 -0.37 3 -0.37 4 1.19 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 20 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 000056A800000001 > <PUBCHEM_MMFF94_ENERGY> -1.3068 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 14202775 3 18272939332017862383 14251764 46 18187364333584800717 14251920 1 18411419509614426820 15061470 23 17894346679289804557 15510794 2 18273219703229675495 20812841 46 18343297098928744992 21362267 20 18408884074942226979 21362267 313 17845660222859842882 232437 2 18186238433488145099 23521765 1 18341895194672457076 23581129 1 18409449193351601565 33684 2 18409166614837217233 59520647 119 18271246118639819270 67123 10 18410856568519965469 8209 1 18407478864784071132 9663363 56 15068339026017366836 > <PUBCHEM_SHAPE_MULTIPOLES> 435.41 51.81 1.08 0.93 69.08 0.14 0.12 7.24 0.16 -2.22 -0.06 -2.66 0.36 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 754.372 > <PUBCHEM_SHAPE_VOLUME> 288 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045381: trichloro(hexadecyl)silane
