70178135 -OEChem-05052411543D 49 51 0 0 0 0 0 0 0999 V2000 2.9383 -2.1015 -0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 1.9018 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -0.0770 0.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 1.4391 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 0.6185 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 0.7696 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 -1.4983 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -2.1777 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 0.6738 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 1.1783 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 2.8805 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 -0.0738 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 -1.4103 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 -2.2310 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 0.6745 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -3.5663 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 -0.3128 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 3.5819 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 -3.6091 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -4.2758 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 1.1493 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 0.9069 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 1.8565 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 1.6140 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4287 2.0888 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 0.0968 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 1.5992 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 1.3260 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 -0.2178 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0326 1.5959 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 1.6241 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 3.0833 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 3.3353 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -1.7736 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 -4.1306 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2917 -0.4713 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 -0.8387 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -0.7901 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 4.6023 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5610 3.0741 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 3.6740 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -4.1573 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -5.3474 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 0.9766 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 0.5437 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -2.9938 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 2.2263 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 1.7952 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3607 2.6395 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 46 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 70178135 > 0.8 > 3 6 13 14 8 15 11 17 18 12 7 10 9 16 4 2 5 1 > 33 1 -0.53 10 0.27 11 0.27 12 -0.01 13 0.05 14 -0.15 15 0.03 16 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.48 34 0.15 35 0.15 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 49 0.15 5 0.3 6 0.27 7 0.12 8 0.03 9 0.62 > 6 > 6 1 1 donor 1 2 acceptor 1 4 cation 6 15 21 22 23 24 25 rings 6 3 7 8 9 12 13 rings 6 7 8 14 16 19 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042ED55700000003 > 75.0525 > 30.469 > 10411042 1 16969426215152251499 105312 117 18409453608752165956 10937287 8 18410856521312267991 1100329 8 18338232640416829226 11135609 187 18336537253953846917 12107183 9 18261659408374282338 12236239 1 17679857391865752080 12293681 160 17917996035909931184 12730499 353 18265628576341095201 12788726 201 18045212997282358475 13052359 8 18337389473305076642 13140716 1 18337393742808797114 138480 1 17545883724411883923 14767858 380 18268132306188469447 14790565 3 18411140190943953121 15439362 3 18267308634276515028 16087824 20 18339080527924298131 16752209 62 18194676201589272426 167882 2 18264773168636437002 173720 79 18187909716499697418 19427546 62 18192436277697270561 19784866 34 18340487764276420305 21033648 144 17968095279408869293 21796203 349 17259661065431008563 22149856 69 18192457216180466609 22182313 1 18267890387148897846 22393880 68 18200596878351982493 22907989 373 18048037668444322679 22950370 63 9439399155216480664 23559900 14 18200610184983578716 23569917 315 18410290302810626650 23929065 36 17982992734046414050 2748010 2 18339663186305942434 3178227 256 18049460144322482658 335352 9 18410293567723490022 350125 39 18193283111829852969 394222 165 18114740421700931882 4409770 3 18192710266346245131 59755656 520 18335976536881701134 6034566 193 18264510484215804737 6287921 2 17972326118363901005 633830 44 18198058084749936461 7808743 9 18336269050030441744 7970288 3 9439403510509251024 84936 182 18128250082564662441 9981440 41 18408603652157293267 > 492.79 11.13 4.87 1.04 0.31 3.96 -0.17 -13.18 -2.14 3.85 0.3 -0.37 -0.42 -0.5 > 1053.696 > 273.7 > 2 5 10 $$$$