24748513 -OEChem-04242414533D 43 45 0 0 0 0 0 0 0999 V2000 -3.7648 -2.4999 -1.4191 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5288 -1.0098 2.1285 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 0.9268 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 2.2867 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 0.8053 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.2619 -1.1833 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 -1.2221 0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 0.5781 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 0.6400 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -0.2558 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 1.9536 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 -0.4746 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.6980 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 1.1938 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 0.5129 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 0.0589 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 0.1004 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5845 -1.2401 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 1.0971 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 -1.5840 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 0.7533 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 -2.0485 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4933 -0.3036 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2774 -0.5871 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2678 -1.6414 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 0.1480 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 0.2075 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -1.2273 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 2.5706 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 2.5313 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -1.0753 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -1.0466 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 1.2146 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 2.6519 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -0.6664 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 1.5777 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -0.0242 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 2.1464 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8577 -2.6290 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4675 1.5406 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6759 -3.0817 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4961 0.1088 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0708 -2.3263 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 16 1 0 0 0 0 7 22 2 0 0 0 0 8 16 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 24748513 > 1 > 1 92 108 90 69 63 53 103 70 40 15 80 20 101 88 82 50 61 99 30 54 68 7 93 60 106 87 113 47 85 12 34 31 24 76 6 105 57 79 97 10 56 16 38 66 102 64 107 21 18 32 86 39 27 72 59 8 4 110 65 49 58 98 84 71 81 62 22 9 104 26 100 109 2 111 23 43 37 11 45 33 35 73 42 112 5 41 13 78 77 46 29 44 14 74 95 83 36 3 67 89 114 55 91 17 28 75 52 96 51 19 94 25 48 > 30 1 -0.18 12 0.3 13 0.3 14 0.69 15 0.44 16 0.7 17 -0.14 18 0.18 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.16 23 0.16 24 0.18 25 -0.15 3 -0.36 35 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.66 6 -0.73 7 -0.62 8 -0.62 9 0.28 > 7.2 > 7 1 4 acceptor 1 6 donor 1 7 acceptor 3 7 8 16 cation 6 17 18 19 20 21 24 rings 6 5 9 10 11 12 13 rings 6 7 8 16 22 23 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0179A1E100000001 > 58.8478 > 35.522 > 10066227 112 11024105443298395626 10299344 5 18409169921719422606 10554248 39 9007070049815333768 10591671 39 12468644910565415776 11089746 13 14620789405867645857 11315181 36 16630518562407844085 11315621 246 14996571728486659987 11387372 6 18041566957497353411 11524674 6 16988558017922311767 11991303 11 13551486872733663584 12107183 9 18060144262698418153 12166972 35 17675928698864252340 125118 31 13398626165381879202 12616971 3 17561078146126540229 12895837 130 11098120142908046519 13668630 136 16515687762393596771 13673619 4 18259704510437686597 13685833 64 18408603652304868688 13782708 43 17822000991809183554 14251764 18 17989207070898469583 14251764 30 18260829319354140585 14420673 8 18411982473059625903 14767858 380 12757147991549688369 14849402 71 18058728155930990672 14856354 85 18202564007923089175 15142383 8 12535628263632787178 15183329 4 18409440393190783710 15348495 7 17346307267112969994 15352257 5 18260268551070195106 15716309 27 18334576849762682549 16110190 28 18273494585062185407 17093844 174 15267336336503012295 17134984 74 17313101935278314530 17780758 139 18131632288291010523 1818759 1 18342177718882425534 18335252 98 18186524319760155120 18927931 339 16805321089907751231 21150785 3 14996286916220080842 21267235 1 18341333310867717038 21315763 191 18413389856015961061 21403212 168 17988649576197059659 21521721 280 17846211207466842216 21623969 137 18412830166175137558 220451 1 18342174492612341542 23035841 295 18410572885645104631 23081809 10 17560792281846181924 23522609 53 18196397963473273805 23559900 14 18337940281459935020 3178227 256 18342744026518551402 328310 630 9799407875365017159 34797466 226 16805610300025954436 4169191 19 10231751227905954034 465052 167 18341891875580421022 5104073 3 17488455441982412219 5283384 27 10807933751874151210 58083652 198 17988350551119620361 7226269 152 15626508293742482963 999808 66 18113905974665844571 > 486.57 22.5 2.14 1.3 14.2 0.35 -0.11 10.63 -8.53 -0.05 0.03 -2.63 0.31 -0.25 > 1011.755 > 275.9 > 2 5 10 $$$$