69560969 -OEChem-04192401033D 52 56 0 1 0 0 0 0 0999 V2000 -2.3656 1.3338 -1.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 0.9456 0.3466 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 3.2028 0.9714 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 0.8839 0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 2.6801 0.6036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7058 1.6237 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 3.3085 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 0.6308 -0.1639 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3032 2.2516 -1.8314 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8176 2.2409 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 -0.3282 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 2.9200 -3.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 -0.0058 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -1.5300 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 0.6193 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 1.5424 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 2.8528 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 -0.6221 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 -0.8850 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -2.4095 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1425 -2.0870 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -0.4288 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -1.8901 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 -2.4981 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -2.5152 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -3.7314 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -3.7485 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 -4.3565 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 3.4727 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 1.0779 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 2.1508 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 3.9092 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 4.0034 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 0.0175 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 1.6846 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 0.6511 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 3.4955 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 2.1754 -3.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 3.6053 -3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7388 0.9301 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -1.7912 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 3.6182 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -0.6324 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -3.3448 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 1.3007 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 -2.7712 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 -1.1020 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 -2.0255 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -2.0574 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -4.2045 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -4.2348 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 -5.3165 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 36 1 0 0 0 0 2 10 1 0 0 0 0 2 15 2 0 0 0 0 3 10 2 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 69560969 > 0.8 > 1 8 54 43 78 61 35 31 34 27 41 68 74 36 37 58 50 45 73 4 57 46 77 67 2 47 22 69 29 52 5 70 12 62 39 15 6 72 76 11 17 25 28 48 26 21 23 9 7 24 55 38 32 51 64 59 16 3 42 18 56 49 40 33 75 65 13 63 14 10 60 44 20 53 19 30 66 71 > 39 1 -0.9 10 0.48 11 -0.14 13 -0.15 14 -0.15 15 0.26 16 -0.15 17 0.16 18 -0.05 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.3 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.62 36 0.36 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 8 0.41 9 0.27 > 4.2 > 11 1 1 cation 1 1 donor 1 2 acceptor 1 4 cation 1 4 donor 3 2 3 10 cation 5 4 15 16 18 22 rings 6 1 5 6 7 8 9 rings 6 11 13 14 19 20 21 rings 6 2 3 10 15 16 17 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 04256A8900000001 > 61.1124 > 55.938 > 10064457 181 17623008310454615337 10675989 125 16751816367198965148 10764073 3 17624995833053156573 11227688 84 18057038000595256438 114674 6 18411144635997779843 11513181 2 17411070838841861958 12128747 34 18272090462186650633 12156800 1 15321476112649995442 12596602 18 16343421838272989363 13122387 1 17691124838101277490 13402501 40 18336548304002359802 1361 2 18270115867872660675 14223421 5 18339924796910650838 14251757 5 17118065927804184638 14659021 117 16899047571185714026 14725015 67 18334003978314144987 14863182 85 18266753556439127508 15664445 248 17822018639671956837 15840311 113 18127995027076125313 17909252 39 18057340387768308982 17974551 9 17487341434840519561 1813 80 17386563704143412133 19301679 30 17177171756805693091 1979834 28 18194978545959631307 19930381 70 18341615893297611491 20028762 73 17987796461546457110 20775438 99 17762017031924096213 20775530 9 18193004716086659327 21133410 32 16740644456987773410 21197605 99 17908710875268162931 21285901 2 18114173143027221445 21315759 227 18193832635626050502 21315764 21 15802715709129278942 21344244 181 17843147998210788172 23559900 14 18339356353609681553 238 59 18051373419277312254 2818148 4 17840336353003175414 3117164 225 17985007911675643873 338550 245 17617098448778272195 3493558 16 12526349145334376025 3737641 26 18271538489288318646 394071 54 18340218457522425419 445580 102 18338791217755504090 463206 1 18054509385876336371 5309563 4 18411981381879158107 6443956 14 18337679727769803961 66674814 147 17476040968052877791 7399639 24 18263911280395965072 86090 222 18269005326167384507 9709674 26 18195805172028031183 9795274 37 18050002195281506690 > 556.3 8.86 5.71 1.72 6.43 2.36 -1.5 4.09 2.38 -2.35 -1.57 0.56 -0.88 3.76 > 1231.089 > 294.4 > 2 5 10 $$$$