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Showing structure for CHEM016737: Iopamidol
65492 -OEChem-10201908093D 53 53 0 1 0 0 0 0 0999 V2000 -0.4398 -3.2598 0.3259 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 2.1566 -1.3615 I 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 1.7267 0.5708 I 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -4.6192 -1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 -1.2634 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 -0.4773 -1.6947 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.3275 2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 -1.5373 2.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 -1.4717 -1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 6.2595 0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 3.7357 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 -1.9460 -0.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -1.1036 0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 2.9580 -0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 -2.7885 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 -1.7197 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -0.5640 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -0.3942 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 -1.1650 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 1.5786 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 0.9776 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 0.8079 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -1.3728 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5528 -1.0335 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.8278 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.9391 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 -0.6901 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1724 -2.3430 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 3.9243 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 5.3208 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8017 5.3980 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -3.3062 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 -2.5180 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -1.7312 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 -0.6764 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -3.3592 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 -4.4904 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -1.1897 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 -2.5665 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6629 0.2695 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7970 -1.0563 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 -2.8291 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 -3.0855 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 3.3264 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 5.5726 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -5.2709 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 -0.7373 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2923 0.1780 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5167 -1.7604 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 5.1398 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 6.4189 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 4.7259 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 7.1480 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 25 1 0 0 0 0 4 46 1 0 0 0 0 5 26 1 0 0 0 0 5 47 1 0 0 0 0 6 27 1 0 0 0 0 6 48 1 0 0 0 0 7 28 1 0 0 0 0 7 49 1 0 0 0 0 8 23 2 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 10 53 1 0 0 0 0 11 29 2 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 14 44 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 32 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65492 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 1 5 7 8 3 9 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.08 10 -0.68 11 -0.57 12 -0.73 13 -0.73 14 -0.55 15 0.3 16 0.3 17 0.09 18 0.09 19 0.08 2 -0.08 20 0.12 21 0.08 22 0.08 23 0.54 24 0.54 25 0.28 26 0.28 27 0.28 28 0.28 29 0.57 3 -0.08 30 0.34 34 0.37 35 0.37 4 -0.68 44 0.37 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.68 53 0.4 6 -0.68 7 -0.68 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 hydrophobe 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 donor 1 14 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 17 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0000FFD400000002 > <PUBCHEM_MMFF94_ENERGY> 101.5938 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.53 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410569544224287158 10794284 68 17763229840225673704 11049842 53 17320995564765559500 11991303 11 17257956796453015302 12160290 23 17544725981622504292 12166972 35 18202557402675149523 12788726 201 17833248844936472681 13140716 1 18192414303953825608 13590594 115 18411423877981574993 14251757 5 17978783515677851172 14363568 33 18336553831582707582 14955137 171 18410579478625768819 15081414 286 18410294756521874794 15927050 60 17690850377022296470 17980427 26 17910107241738502300 1813 80 18201450146361547886 20739085 24 18341905090335110235 21049683 271 18188784971095288460 21120745 212 18267034851528690076 21304303 282 8717107856538844792 21796203 349 18120405191696912323 22182313 1 18264183903323070852 23559900 14 18261101998675438599 24771750 20 17901396902518194028 283562 15 18119526540346458314 6679774 75 16027047928436677211 > <PUBCHEM_SHAPE_MULTIPOLES> 611.87 10.5 7.86 1.51 7.83 12.07 -0.34 -12.18 -0.18 -8.32 0.24 1.23 -0.15 2.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1192.422 > <PUBCHEM_SHAPE_VOLUME> 376.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016737: Iopamidol
