73347807 -OEChem-04252401223D 58 62 0 0 0 0 0 0 0999 V2000 -4.7429 3.5729 -0.1289 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 3.7397 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 1.8119 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 1.1325 -0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 1.0158 -0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 -1.0834 -0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 -1.6200 0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 1.1076 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 1.8573 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 0.4082 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 1.1744 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 0.2144 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 0.8579 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 0.6697 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -0.3150 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 1.9586 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 -0.4322 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 2.0311 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -1.9332 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 0.1022 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 2.4199 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7057 1.7695 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 -0.6214 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 1.4541 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -3.3321 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2198 0.4793 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9663 -4.2903 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 -3.7291 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -5.6458 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -5.0844 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 4.4682 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -6.0428 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7718 1.8847 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 0.6035 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 2.1383 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 2.8939 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 1.8938 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -0.6599 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 0.4976 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 1.7773 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 0.1859 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 -1.3023 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 2.8022 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 -0.6402 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3851 2.6165 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7654 -1.6258 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2851 0.3317 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -4.0133 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -3.0073 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 -6.3922 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -5.3940 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 5.5015 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 4.0431 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 4.4663 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 -7.0981 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 2.1869 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3757 2.6295 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 0.9064 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 24 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 73347807 > 0.8 > 1 39 17 41 26 33 27 40 24 32 37 38 12 18 21 19 23 6 36 31 35 5 10 9 43 16 30 4 11 20 3 29 28 15 7 13 25 14 34 8 22 42 2 > 42 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.1 15 0.31 16 0.18 17 -0.15 18 -0.15 19 0.62 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 0.28 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 55 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 19 cation 6 13 16 17 22 23 26 rings 6 14 15 18 20 21 24 rings 6 25 27 28 29 30 32 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 15 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 045F32DF00000001 > 155.068 > 50.93 > 10165383 225 18334298699761286956 10411042 1 17618504276951716734 10835480 77 18336259038889176845 11014199 57 17475514976045007650 11062273 19 18120370961308163926 11135926 11 18337943520181514887 11136131 41 18261104162717627043 11719270 70 18410286991210369722 11991303 11 18042973258195379758 12107183 9 17477773377872299729 12633046 712 17614842916473853821 13540713 4 17769381857809302088 1361 2 18409450280178664315 13692114 37 18268700787358563226 13785724 45 17478898186430122527 13835254 42 17329991812243578138 138480 1 17906169551450084366 13955234 65 18339643326455670091 14190465 44 18054496183220962304 14400156 413 18266166246418699405 14790565 3 18339078306064300319 15200665 1 18195526115255513530 15400415 2 18410574024402898937 15927050 60 18412825815326339894 16728300 4 17317013894554726978 16992610 120 18261970643396145812 16992752 21 17403747640577786510 16993438 75 18046069517283611635 17492 89 18123187897203100459 19315958 150 18335988550770858597 19319366 153 18271799129605218045 19427546 62 18410293648341073928 20028762 73 18343299228393850742 20505436 4 17988920063866680285 21033648 29 18269264824303064920 21049683 118 18122602089149225624 21133410 38 18343028822429213235 21197605 99 18335426811481549363 23559900 14 17977659819495107809 23576562 1 17899150583500315628 23845131 108 18338231673500015658 239999 70 18130231445446397783 3178227 256 18336824204765446466 32027 91 17759235199044970815 3421961 26 18050004398700086175 4058900 60 18411991238476116344 4073 2 18335709304544116577 4144715 1 18044666295997475161 4340502 62 18411420639359936173 4403749 210 18263922318482657617 4461854 278 18120111704314372875 5265222 85 18265623258512381429 5309563 4 17690560780041434871 563151 40 18342177820895894335 5776283 40 18337689537560030574 59755656 520 18338230574241472404 6376802 90 17895469217022919581 653340 110 17906729559397997722 6669772 16 18413674600043533190 6695519 79 18198079143080032609 6697151 62 17688846672089575885 6703917 75 18337968869205551164 9658208 31 18197217160371514416 9777508 108 17979911932424817416 > 649.33 14.65 7.67 0.92 16.16 13.59 -0.16 -16.03 0.96 -7.89 1.13 0.06 -0.32 0.68 > 1420.58 > 353 > 2 5 10 $$$$