58792537 -OEChem-04252412443D 43 45 0 0 0 0 0 0 0999 V2000 5.1100 1.7145 -0.6669 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 1.0406 0.0293 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 1.8291 -0.2768 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 -1.9845 0.7874 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 2.4616 -1.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 1.4304 -1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 2.4672 0.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8267 2.3081 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 2.7167 -0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 -3.0385 -0.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 -2.6922 -1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 -3.1836 -2.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -1.3695 0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 1.0461 1.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -0.0634 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 0.1563 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 -1.3081 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 -0.9102 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -0.1981 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 0.1072 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 -2.3689 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -2.1573 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 0.6992 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 -0.9221 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 1.4326 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -0.7481 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 -0.6261 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 1.7285 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8283 0.4324 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -3.3472 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -2.9883 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -1.9506 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 2.2771 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0427 -0.7787 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2425 0.1592 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 -1.5722 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 2.7651 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3278 0.3207 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4213 -0.3079 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 0.0227 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 0.7881 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 2.0200 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 -2.4006 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 3 9 2 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 42 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 32 1 0 0 0 0 25 28 2 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 28 37 1 0 0 0 0 29 39 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 M END > 58792537 > 0.8 > 2 67 16 38 44 39 57 35 59 65 63 36 55 1 70 76 71 60 23 47 58 49 52 11 28 10 37 61 50 40 13 41 26 24 72 62 22 9 43 4 33 56 42 46 66 17 12 30 19 20 51 48 3 68 34 5 32 6 8 29 69 25 54 64 7 75 27 14 45 74 18 73 31 53 21 15 > 36 1 1.49 10 -0.01 12 -0.4 13 -0.57 14 -0.76 15 0.04 16 -0.01 17 0.23 18 -0.14 19 0.33 2 -0.08 20 0.05 21 -0.15 22 -0.15 23 0.2 24 -0.15 25 -0.15 26 0.14 27 0.1 28 -0.15 29 0.11 3 1.33 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.42 4 -0.09 42 0.5 43 0.4 5 -0.68 6 -0.65 7 -0.65 8 -0.65 9 -0.65 > 7 > 11 1 13 acceptor 1 14 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 6 7 anion 5 2 13 15 17 19 rings 6 15 16 17 18 21 22 rings 6 20 23 24 25 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03811A5900000002 > 62.3201 > 55.969 > 10366900 7 17060053701351850443 10595046 47 18409453613331969826 10835480 77 18334856138485612240 10906281 52 17987531325147151153 11227688 84 17619350248418247895 12107183 9 17760373184783881432 12236239 1 18334299759763062450 12788726 201 17845373241756508969 13690498 29 18128532855186239143 13782708 43 15410892976566161247 14528608 73 18337116747930719114 14674994 50 14979089515280123741 15064986 266 18260838124374922131 15082195 135 18263636436706152924 15183329 4 18261388910632444001 15196674 1 18335990830506436498 15250474 111 18413101754179746586 15510800 12 14619926328412026277 18222031 100 15697998522563868248 18681886 176 18342459240992786130 20511986 3 18408315592631610008 21033648 29 15285352955531944918 21709351 56 18333170574607151878 22393880 68 18342464780782945324 23559900 14 18413102844852702008 24771293 8 18335697300364114832 249057 3 18336830771749661258 255183 451 17409355622731840551 2838139 119 18114461150491264853 29717793 49 18200878370729809172 3004659 81 18334859373133497960 397830 11 16951716703464930441 4073 2 17604161401544119522 504579 68 18411987966306687950 5104073 3 18334584537959852320 57724786 102 16081951354733028668 59755656 520 16805327673760619155 6086070 43 17989203780763896504 633830 44 17676489449419468722 67856867 119 18408886252800355688 6898599 12 18339082691494999999 7237137 82 18342457088638813191 > 555.29 17.75 3.35 1.29 2.15 0.92 0.56 -4.69 4.71 -1.99 1 -1.11 0.28 -2.15 > 1144.346 > 321.9 > 2 5 10 $$$$