55400059 -OEChem-05102412463D 51 54 0 0 0 0 0 0 0999 V2000 8.2196 2.5346 0.0196 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6939 2.7167 -1.5188 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 3.2940 0.5230 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 -1.8758 -1.7023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 0.4055 0.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7396 3.4501 -0.0658 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.6659 3.9648 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -1.0748 -0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -1.7594 -0.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -1.8157 0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1745 -2.3314 -0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5489 3.1203 0.1531 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5640 -0.4513 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -2.1130 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -1.3770 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.8793 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -0.7123 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 -1.9765 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -2.3617 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 0.5901 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 -1.6524 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 0.9525 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 -1.2899 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 -0.4277 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3642 0.0124 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 0.0053 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 -2.6728 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 -0.9646 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8892 2.3452 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8729 1.3585 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 -0.5560 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1898 1.7484 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1549 0.7934 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -0.2345 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 0.4945 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -2.1177 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 -3.0947 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -2.3055 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 -0.8964 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 -0.9482 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 -2.7053 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -1.9090 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 -3.4511 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 1.3427 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 -2.6788 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 -2.0226 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4074 0.2741 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 -3.7337 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 2.0912 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5698 -1.2894 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1906 1.0620 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 18 2 0 0 0 0 5 24 2 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 11 27 2 0 0 0 0 11 28 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 48 1 0 0 0 0 28 31 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 33 51 1 0 0 0 0 M CHG 2 6 -1 12 1 M END > 55400059 > 1 > 1 47 10 74 100 120 88 44 64 3 96 43 102 20 75 34 93 76 52 49 29 121 113 42 45 4 61 77 87 108 94 15 85 112 57 53 95 97 116 79 51 24 11 115 65 84 55 13 50 105 103 28 19 46 63 114 14 9 58 69 82 70 23 80 81 67 37 22 48 8 38 117 119 78 18 62 36 33 104 16 111 27 73 26 40 99 110 56 12 83 92 101 35 68 71 91 30 2 86 90 109 98 66 41 72 5 106 21 89 17 32 39 31 60 54 59 6 107 118 25 7 > 41 1 -0.34 10 -0.42 11 -0.63 12 0.91 13 0.37 14 0.37 15 0.3 16 0.3 17 0.1 18 0.57 19 0.36 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 0.54 25 -0.15 26 0.09 27 0.45 28 0.18 29 1.16 3 -0.34 30 -0.15 31 -0.15 32 0.13 33 -0.15 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.06 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.52 7 -0.52 8 -0.84 9 -0.66 > 7.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 cation 6 10 11 24 26 27 28 rings 6 17 20 21 22 23 25 rings 6 26 28 30 31 32 33 rings 6 8 9 13 14 15 16 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 034D567B00000001 > 100.6114 > 50.858 > 10280341 67 18270667745321363128 10411042 1 18123467457316623767 10554248 39 17489311837287650502 10625338 131 18411131416404655408 10693767 8 11383842545889424380 10883706 163 18261391088313537869 11408170 253 18272374114152910497 11409948 8 18335717014712351857 11421887 103 16909730946364634616 11991303 11 16701737267391200470 125118 31 18409166628154590448 12596602 18 18261954141483012522 12895837 130 18272366461126758663 13167372 99 18409165520032331778 13248334 5 18050848810566890627 13740195 50 18260555520522809577 13782708 43 8862944965781249958 13911987 19 17060622187956245031 14251757 52 18408882958402138472 14347424 109 18334007282088071866 14394314 77 18334014982199828261 15183329 4 17203336645436327674 15461852 350 17846214505580304359 1577012 14 18410854395498966590 15840311 113 18333170561917610974 16989713 51 17201910647733510967 16994733 274 18334290994141052096 17686467 74 18187081811010928007 20058555 10 18412826893146307465 20511986 3 18114174216716473071 20691028 202 18409726305248220480 21130935 74 18040714788256052698 21298829 104 18335141977270226485 21424621 283 18334013912768620674 21521239 73 11815903362285628366 21585482 111 18335421244866219660 22122407 14 18335147539273655688 23522609 53 17604449478049393430 23569943 247 10590951734146262092 2748736 6 18411980239122692029 2838139 119 18343860035068329351 3663271 9 18187642544212982122 3918712 181 18272088297043137536 393628 194 18341612552214598765 4073 2 18113621235234960026 4144715 1 18262810682400023738 4169191 19 18334855026294577277 4366758 26 18408892845069999804 44249763 50 17488726991094977390 44555599 121 18408887334773567328 44802255 64 17703231818438564719 44880568 143 18059300846980229221 474113 269 10809927232093505825 5104073 3 15792592900672581478 5718773 13 9151170947964828304 6201320 82 18271823284412620657 6328613 192 18409165528020652434 636775 72 18338234967713889184 636775 8 11025796454144297546 9831232 110 9150635503926437672 99344 41 18410009936345902178 999808 66 11167937009420191639 > 608.92 26.41 3.97 0.99 10.66 3.65 -0.28 23.23 1.59 -2.41 0.13 0.69 -0.25 -1.52 > 1330.06 > 329.4 > 2 5 10 $$$$