3551735 -OEChem-05241308563D 51 54 0 0 0 0 0 0 0999 V2000 2.4632 1.9934 -0.2998 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 3.3270 0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 1.5360 -1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1688 1.8198 -0.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 0.8632 0.8758 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 1.6471 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2453 -0.5027 -0.4991 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -0.1441 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 0.1607 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 -1.4180 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 1.8925 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 -2.0947 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -0.8166 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 -2.3952 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 1.7299 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 0.5754 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 2.7286 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 0.9750 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 -0.7313 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 1.5207 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -1.7680 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 2.6474 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.8939 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3392 -1.3459 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 -3.1394 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 0.7425 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 -1.5241 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -2.8172 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -2.8570 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 -3.4990 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 1.2908 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 -0.5859 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 -3.3909 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 3.4452 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 0.3269 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9173 1.5319 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 1.8506 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 2.2452 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -1.2024 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -2.8259 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -1.5941 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 2.5263 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 3.3025 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 0.1971 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 -2.9944 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 -4.1411 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8714 -3.1019 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -1.0688 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3667 -3.3045 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 -3.4909 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3949 -4.5805 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 4 26 2 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 24 2 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 26 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 27 29 2 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 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 3551735 > 0.8 > 1 46 97 63 38 48 85 74 90 77 73 98 88 15 16 2 79 93 84 17 54 4 96 49 91 43 32 50 60 66 8 41 64 100 7 56 9 72 101 18 52 81 61 40 19 83 34 76 82 62 68 14 21 36 87 47 102 35 78 45 37 11 53 65 30 89 80 42 28 10 94 13 20 3 92 33 39 5 31 95 58 70 75 6 71 59 25 86 22 67 12 55 51 44 24 23 69 27 29 57 26 99 > 42 1 1.45 10 -0.14 11 -0.01 12 -0.14 13 -0.15 14 -0.15 15 0.1 16 0.11 17 -0.15 18 -0.15 19 0.01 2 -0.65 20 0.14 21 0.14 22 -0.15 23 -0.15 24 0.42 25 0.14 26 0.77 27 -0.15 28 -0.14 29 -0.15 3 -0.65 30 -0.15 31 0.42 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 42 0.4 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.76 50 0.15 51 0.15 6 -0.6 7 -0.66 8 0.2 9 -0.14 > 5 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 1 7 donor 5 7 16 19 24 26 rings 6 11 15 17 18 22 23 rings 6 19 24 27 28 29 30 rings 6 8 9 10 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 003631F700000001 > 91.322 > 61.067 > 10391435 84 18410284822700232720 10622 236 17342915347304774527 10864689 126 18264204712550876870 11135609 99 18341048533003627542 11315621 136 18261395606407181342 11443803 9 17970912392337286628 117089 54 18191876832295842587 11756154 67 18338521824975458646 11796584 16 18260820510418473193 12107183 9 18341342080901415753 13402501 40 18411136922225778051 13911987 19 13117995600806162273 14211702 104 18412552032339858038 14251751 18 18334295383223062285 14341114 176 18411703171003687360 14420673 8 18410014317123197899 14461889 52 18342164606014383968 14790565 3 17256248670991250828 14866123 147 18270407079835345145 14910302 57 18187635942985229429 14931854 50 18186794752023130443 14955137 171 18202001006572562628 15001296 14 18260259793584003058 15320467 1 18410856521017726411 15352361 1 18410856572588086131 15361156 5 18040445407436897636 15510800 12 18041850630790074411 15728490 51 18412262865989031452 15799311 1 18336844064267052453 15927050 60 17767120179100922084 17492 89 18265336303721916363 17857418 61 18407759248375072853 18608769 82 18412259563233033826 19301676 85 18410852123683488879 19958102 18 18188197806638595767 20028762 73 18342174424051893150 21197605 99 18267866271482316514 21279426 13 18335414665086273223 23559900 14 18411411843546664393 23572383 38 18341896290010748855 249057 3 18187364286414657069 25122255 55 18411706477838406991 3004659 81 18187079568062138049 32027 91 18411975858287867697 3383291 50 18333733550774281899 338550 245 18261957456722517518 354706 109 18198319828372939875 3633792 109 18337100160973419541 4073 2 18260548973668674288 4144715 1 18262527007930767027 5104073 3 18059302062466952577 54583773 228 18408895023915352182 6431902 208 18411696629658193543 6437827 68 18409448098667600199 6695519 79 17331422259038014152 6823239 73 18411411821855063274 7970288 3 18338798897473566398 8863177 126 18412826863740737298 > 588.68 17.83 4.24 0.92 2.55 1.2 0.09 11.25 1.45 0.05 -0.29 0.24 -0.17 1.43 > 1282.556 > 321.8 > 2 5 10 $$$$