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Showing structure for CHEM021182: Tridecyl salicylate
88191 -OEChem-10091915573D 55 55 0 0 0 0 0 0 0999 V2000 -3.7923 0.1688 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 2.0191 -0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5211 1.6988 0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 0.4510 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 -0.2545 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1858 -0.4699 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 0.6596 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5011 0.2848 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -0.1036 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7424 -0.5960 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 0.8150 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0891 0.1013 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 0.0465 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3289 -0.7669 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 0.9445 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6346 -0.0517 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 0.8329 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1224 -0.0847 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 0.3852 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 -1.4331 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4246 -0.4935 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0421 -2.3117 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2703 -1.8420 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 1.2947 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 0.8740 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 -0.6658 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 -1.1066 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 -0.8857 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 -1.3135 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 1.4986 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 1.0828 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5572 1.1217 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5131 0.7200 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -0.9288 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -0.5475 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6731 -1.4438 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7311 -1.0226 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 1.2748 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 1.6288 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1128 0.4928 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1455 0.9729 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -0.4034 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 -0.7907 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3458 -1.1086 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2607 -1.6635 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 1.7576 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 1.3735 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6667 0.2667 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4848 -0.7169 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7536 0.8338 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0279 -1.8268 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3873 -0.1416 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9232 -3.3611 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1066 -2.5260 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4352 1.8358 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 55 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 88191 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 63 7 75 52 4 78 81 14 39 42 53 41 64 21 59 54 55 40 32 30 8 60 80 35 44 31 69 72 49 70 67 12 27 23 79 47 82 77 36 37 6 73 22 83 9 76 48 34 50 20 66 71 58 68 56 10 16 61 17 45 11 57 15 46 74 19 25 26 24 5 65 18 29 51 38 28 2 62 43 33 3 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 15 0.28 17 0.63 18 0.09 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.53 51 0.15 52 0.15 53 0.15 54 0.15 55 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 16 hydrophobe 1 2 acceptor 1 3 donor 6 18 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0001587F00000001 > <PUBCHEM_MMFF94_ENERGY> 27.2615 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18333449846070480251 11315181 36 18410575103167235809 12089408 11 17894629228667331992 12091667 2 17167861955523648189 13165054 146 17822840994242294141 13974486 27 17624426272650085583 14202775 3 18411141317133057726 14251764 18 17603862299631131618 14251764 46 17967533472391294098 14251920 17 18335984260478299252 14344974 52 13840273619708124534 14428016 248 12463567409577642346 15061470 23 18410572873752551224 15510794 2 18343868801893406022 16120349 18 17240768411425099028 1818759 1 18272371967127541614 18335252 98 18272934908485617206 21150785 3 17385722508490103283 21315763 28 18334575746167616844 21360443 120 17458059357086571147 21362267 20 18341610439012042174 21362267 313 17968931961109189056 232437 2 18408040707195092794 23528940 14 17845931944626123735 23581129 1 18409449184756242784 249057 3 15791737425345036626 335352 9 17385726903222699070 33684 2 18260547815156359352 395649 100 17676773166285257715 57676310 188 17967527961084234331 59521270 166 18187640281687597461 636775 8 18041000678717053891 67123 10 18408603665569520196 9663363 56 16558750105505012041 9937071 3 17132119023122731174 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 46.83 1.52 0.67 109.75 0.29 -0.01 12.51 -2.01 -4.59 0.1 -0.3 -0.01 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 888.904 > <PUBCHEM_SHAPE_VOLUME> 273.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021182: Tridecyl salicylate
