57524086 -OEChem-04202400093D 53 54 0 1 0 0 0 0 0999 V2000 -0.9303 2.6336 -1.7773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 4.3932 -0.1809 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 1.8802 0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -3.5642 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -0.0815 0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 1.0966 2.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -1.4966 -0.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 1.0691 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 0.0629 0.4496 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -1.1473 0.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9551 0.2727 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -0.7853 -0.2209 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6696 0.2810 -0.4815 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2080 1.7274 -0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0756 -1.5751 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -0.2094 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 -2.5318 -1.3131 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5110 -1.8055 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -0.6653 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 2.7638 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 2.1047 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 0.9610 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -0.8188 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -0.8954 1.3442 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0461 -1.9781 2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 -0.1301 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9088 -0.6688 -0.2018 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7794 -0.8927 -1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -1.5169 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 0.1218 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -2.1470 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.8873 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -3.0293 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 -1.3852 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 -2.5164 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 0.4997 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 2.6324 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 3.0523 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 2.1328 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 1.3802 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -4.1783 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 0.0717 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 0.6573 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -2.9608 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 -1.7729 2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -2.0439 3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 -2.1133 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 -1.6241 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 -1.2850 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9812 -1.6111 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 0.0371 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0926 0.3353 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8407 -0.0508 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 41 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 26 2 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 36 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 10 47 1 0 0 0 0 11 27 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 57524086 > 1 > 1 63 30 67 27 56 14 33 78 58 59 69 79 38 64 61 52 53 77 41 8 12 24 37 49 34 28 65 20 17 76 5 73 21 54 35 4 44 70 51 47 68 11 55 40 72 23 57 39 3 60 80 71 6 48 45 29 10 2 46 22 13 66 74 81 36 16 31 19 75 62 7 50 43 42 9 15 18 25 26 32 > 30 1 -0.29 10 -0.73 11 -0.99 12 0.14 13 0.3 14 0.28 16 -0.12 17 0.28 18 0.14 19 -0.06 2 -0.29 20 0.58 22 0.71 23 0.57 24 0.36 26 0.57 27 0.33 3 -0.43 36 0.37 4 -0.68 41 0.4 43 0.45 47 0.37 5 -0.53 52 0.36 53 0.36 6 -0.57 7 -0.57 8 -0.57 9 -0.73 > 8.2 > 12 1 10 donor 1 11 cation 1 11 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 12 15 16 17 18 19 rings 6 3 12 13 14 16 22 rings > 28 > 5 > 1 > 0 > 0 > 0 > 1 > 20 > 036DBF7600000001 > 64.9573 > 60.929 > 10906281 52 18262252100353878440 11135609 149 18049416202992528023 116883 192 18334583403761885804 12166972 35 18131353037907133345 12236239 1 16988842774417598431 12293681 25 16980405985284575302 12596602 18 16630522955447432571 12617007 42 18186527609125050212 12788726 201 18041563516425864296 13402501 40 18410575037429183222 13533116 47 17918275346328365643 13583140 156 17631450240768955283 14022347 108 17967535657596042922 14251739 40 17918276446034996791 14347329 18 16081633493130691181 14790565 3 17832995223303660108 15163728 17 14999412977980307300 15238133 3 17240475888800582745 15420108 30 17691112056653514832 16752209 62 17531528663897938609 17349148 13 18131074852869947059 17357779 13 18337105674777257476 17492 89 18120380015026182835 192875 21 18412832408538397953 20511986 3 17346300623183736743 20600515 1 17894920632706409556 20642791 13 18337674096783017496 20739085 24 18339921645001118376 21033648 29 17988350508127035169 21285901 2 18336270033044741950 22182313 1 18266162968466199676 22224240 67 17988633134767118314 23557571 272 18261676957389061708 23559900 14 18335707190861089707 3052486 1 17677610860975002700 3411729 13 17824266127497018204 38695281 34 17977112584811932532 508706 21 18041274379934684693 513532 50 18409720755607623554 5326457 24 18058719338637094367 57724786 102 17968388943724766813 6004065 56 18339074994913943091 6443956 14 18410859879939698740 77296 10 17775563161323527367 81228 2 18117009783994793560 8509985 295 17749379386739294953 9709674 26 18190752023347012179 9971528 1 18412544318889739609 9981440 41 17547566441481154769 > 529.81 11.63 3.72 1.73 17.65 2.94 -0.32 -5.48 0.5 -2.81 0.94 -0.14 -0.28 1.48 > 1078.172 > 306.3 > 2 5 10 $$$$