@MOLECULE (5r)-6-(4-{[2-(3-iodobenzyl)-3-oxo-1-cyclohexen-1-yl]amino}phenyl)-5-methyl-4,5-dihydro-3(2h)-pyridazinone 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.2078 -1.0396 2.5506 C.ar 1 UNL111111 -0.1153 2 C -2.4402 -1.0264 1.9061 C.ar 1 UNL111111 -0.1688 3 C -2.5349 -1.4038 0.5634 C.ar 1 UNL111111 0.0364 4 C -1.3943 -1.8227 -0.1247 C.ar 1 UNL111111 -0.2000 5 C -0.1683 -1.8146 0.5344 C.ar 1 UNL111111 -0.0346 6 C -0.0555 -1.4285 1.8654 C.ar 1 UNL111111 -0.1784 7 C -3.8618 -1.3250 -0.1350 C.3 1 UNL111111 -0.2753 8 C -4.3446 0.0919 -0.1673 C.2 1 UNL111111 -0.2559 9 C -3.7159 1.0792 -0.8426 C.2 1 UNL111111 0.2553 10 C -4.1614 2.5117 -0.8108 C.3 1 UNL111111 -0.3016 11 C -5.6649 2.5988 -0.5323 C.3 1 UNL111111 -0.2465 12 C -6.0194 1.8114 0.7263 C.3 1 UNL111111 -0.3802 13 C -5.5503 0.3782 0.6373 C.2 1 UNL111111 0.4931 14 N -2.6136 0.8356 -1.7113 N.pl3 1 UNL111111 -0.5316 15 C -1.3074 1.1655 -1.2837 C.ar 1 UNL111111 0.2416 16 C -0.2454 0.8292 -2.1443 C.ar 1 UNL111111 -0.2655 17 C 1.0593 1.0884 -1.7543 C.ar 1 UNL111111 -0.0525 18 C 1.3238 1.6688 -0.5078 C.ar 1 UNL111111 -0.0893 19 C 0.2659 2.0550 0.3151 C.ar 1 UNL111111 -0.0727 20 C -1.0479 1.8053 -0.0632 C.ar 1 UNL111111 -0.2708 21 C 2.7167 1.8142 -0.0681 C.2 1 UNL111111 0.0752 22 N 3.5396 2.4680 -0.8354 N.2 1 UNL111111 -0.1615 23 N 4.8568 2.5204 -0.4948 N.am 1 UNL111111 -0.4445 24 C 5.4606 1.6583 0.4299 C.2 1 UNL111111 0.5609 25 C 4.5691 0.6332 1.0807 C.3 1 UNL111111 -0.3716 26 C 3.1251 1.1392 1.2253 C.3 1 UNL111111 -0.0953 27 O -6.1352 -0.4911 1.2401 O.2 1 UNL111111 -0.4646 28 O 6.6507 1.7637 0.6219 O.2 1 UNL111111 -0.5005 29 C 3.0170 2.1336 2.3848 C.3 1 UNL111111 -0.4470 30 I 1.5717 -2.3739 -0.5301 I 1 UNL111111 -0.0246 31 H -1.1383 -0.7431 3.5972 H 1 UNL111111 0.1577 32 H -3.3388 -0.7205 2.4435 H 1 UNL111111 0.1697 33 H -1.4790 -2.1426 -1.1615 H 1 UNL111111 0.1623 34 H 0.9005 -1.4249 2.3861 H 1 UNL111111 0.1635 35 H -4.6010 -1.9766 0.4014 H 1 UNL111111 0.1994 36 H -3.8221 -1.7552 -1.1567 H 1 UNL111111 0.1525 37 H -3.5897 3.0734 -0.0414 H 1 UNL111111 0.1663 38 H -3.9170 3.0152 -1.7726 H 1 UNL111111 0.1768 39 H -6.2344 2.2087 -1.3999 H 1 UNL111111 0.1493 40 H -5.9726 3.6565 -0.4250 H 1 UNL111111 0.1457 41 H -7.1133 1.8362 0.9120 H 1 UNL111111 0.1738 42 H -5.5637 2.2757 1.6262 H 1 UNL111111 0.1717 43 H -2.6744 -0.0441 -2.2285 H 1 UNL111111 0.3029 44 H -0.4459 0.3706 -3.1093 H 1 UNL111111 0.1674 45 H 1.8896 0.8312 -2.4167 H 1 UNL111111 0.1690 46 H 0.4651 2.5467 1.2678 H 1 UNL111111 0.1559 47 H -1.8578 2.0761 0.6076 H 1 UNL111111 0.1644 48 H 5.3940 3.1764 -1.0559 H 1 UNL111111 0.3443 49 H 4.9887 0.3483 2.0684 H 1 UNL111111 0.1856 50 H 4.5986 -0.2997 0.4744 H 1 UNL111111 0.1846 51 H 2.4519 0.2697 1.4289 H 1 UNL111111 0.1606 52 H 3.6390 3.0225 2.2154 H 1 UNL111111 0.1590 53 H 1.9872 2.4798 2.5285 H 1 UNL111111 0.1504 54 H 3.3435 1.6809 3.3286 H 1 UNL111111 0.1533 @BOND 1 44 16 1 2 45 17 1 3 43 14 1 4 16 17 ar 5 16 15 ar 6 38 10 1 7 17 18 ar 8 14 15 1 9 14 9 1 10 39 11 1 11 15 20 ar 12 33 4 1 13 36 7 1 14 48 23 1 15 9 10 1 16 9 8 2 17 22 23 1 18 22 21 2 19 10 11 1 20 10 37 1 21 11 40 1 22 11 12 1 23 30 5 1 24 18 21 1 25 18 19 ar 26 23 24 am 27 8 7 1 28 8 13 1 29 7 35 1 30 7 3 1 31 4 5 ar 32 4 3 ar 33 21 26 1 34 20 19 ar 35 20 47 1 36 19 46 1 37 24 28 2 38 24 25 1 39 50 25 1 40 5 6 ar 41 3 2 ar 42 13 12 1 43 13 27 2 44 12 41 1 45 12 42 1 46 25 26 1 47 25 49 1 48 26 51 1 49 26 29 1 50 6 34 1 51 6 1 ar 52 2 32 1 53 2 1 ar 54 52 29 1 55 29 53 1 56 29 54 1 57 1 31 1