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Showing structure for CHEM045773: 3,5-dihexanamido-2,4,6-triiodobenzoic acid
49015 -OEChem-10101916403D 53 53 0 0 0 0 0 0 0999 V2000 -0.0049 -1.6074 1.1463 I 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 3.5298 -0.0809 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 3.5383 -0.0877 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -1.2253 -0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 -1.2306 -0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 4.8058 -1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 5.5233 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 0.4583 0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 0.4577 0.6532 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 -2.2750 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.2882 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 -2.7042 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 -2.6738 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -1.0695 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -1.0813 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7453 -3.8894 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 -3.9023 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -0.6411 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 -0.6490 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.1449 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.1416 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1139 -4.2979 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1072 -4.3093 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 0.4651 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 2.4982 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 2.5015 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 3.1781 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 4.6016 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9086 -2.0282 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 -3.1120 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -3.1372 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -2.0637 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 -2.9737 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8788 -1.8611 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 -1.8317 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 -2.8809 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 -1.3054 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -0.2205 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -1.3147 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 -0.2325 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0619 -4.7434 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 -3.6299 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 -3.6930 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -4.7422 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 1.0265 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 1.0215 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0604 -4.5932 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4992 -5.1476 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8300 -3.4748 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8338 -3.5019 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4711 -5.1887 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 -4.5584 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 5.7607 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 28 1 0 0 0 0 6 53 1 0 0 0 0 7 28 2 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 45 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 49015 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 6 12 30 23 27 19 11 24 3 29 13 8 18 21 16 14 26 5 15 28 25 17 7 20 22 9 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.08 14 0.06 15 0.06 18 0.57 19 0.57 2 -0.08 20 0.12 21 0.12 24 0.08 25 0.08 26 0.08 27 0.09 28 0.63 3 -0.08 4 -0.57 45 0.37 46 0.37 5 -0.57 53 0.5 6 -0.65 7 -0.57 8 -0.55 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 hydrophobe 1 2 hydrophobe 1 22 hydrophobe 1 23 hydrophobe 1 3 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 6 7 28 anion 4 10 12 14 16 hydrophobe 4 11 13 15 17 hydrophobe 6 20 21 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000BF7700000001 > <PUBCHEM_MMFF94_ENERGY> 99.3919 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.184 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18411419505304376025 10319688 140 18194122051912706999 10411042 1 18411138034622223323 10693767 8 18340200924928118627 11059845 2 17487361282543517851 11135609 149 18268409391170481389 11756154 67 18338519621382746869 12107183 9 18342470227455325795 13140716 1 18337390448263289745 13248334 5 18050850210461757632 13533116 47 18124314076604973659 13540713 4 18340750594489122728 13540713 5 18340787990764139721 15042514 8 18338799987952304017 15152005 1 18343302569541648470 16087824 20 18048880689907748129 17492 89 18411698802763562513 22899556 105 18338532893443726078 23523766 6 18335422404053137415 23559900 14 18268702806837146392 255183 451 18411420643570468558 4409770 3 17975976462239334085 44280117 145 18267307522518867110 46194498 28 17680132265171962773 5718773 13 18413107251627329962 6700243 42 17699038127251437788 70251023 43 18337107990445014633 77188 2 18411138064729367708 7970288 3 18411698789874405723 > <PUBCHEM_SHAPE_MULTIPOLES> 578.59 16.66 8.69 0.94 0.02 4.9 0.04 -42.06 2.32 -0.03 1.71 0.01 0.16 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1106.182 > <PUBCHEM_SHAPE_VOLUME> 361 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045773: 3,5-dihexanamido-2,4,6-triiodobenzoic acid
