16352999 -OEChem-03282418383D 37 39 0 1 0 0 0 0 0999 V2000 -0.2730 2.2163 -1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 2.1552 0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 0.9917 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0454 -0.0432 0.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 0.0182 1.3001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 1.4251 -0.3286 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8581 -0.5947 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 0.8453 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -1.0035 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 1.4289 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 0.4000 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 2.7466 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 1.7383 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -1.5804 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 -2.3565 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 1.3123 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -0.0855 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 -2.9339 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 -3.3213 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -1.0231 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -0.8946 1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 -1.4409 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 1.6418 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 0.3689 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 2.6322 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 3.1250 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 3.5129 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 2.8072 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 -1.3229 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 -0.3705 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 -2.6665 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 0.2436 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -3.6860 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 -4.3735 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6623 -1.4279 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 -1.1871 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8732 -2.1708 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 21 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 11 17 2 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 16352999 > 0.6 > 1 37 100 33 41 114 28 49 119 79 68 123 5 45 35 74 106 107 51 66 16 21 103 82 38 70 39 46 116 91 109 55 52 4 113 110 112 65 27 122 42 18 81 80 12 78 54 44 115 121 13 111 120 118 17 43 90 19 48 117 24 124 47 36 83 87 22 85 3 40 23 6 9 63 99 88 8 14 7 84 102 15 93 34 97 11 75 62 95 104 60 69 2 20 98 64 59 76 96 105 94 10 25 92 30 57 73 108 29 101 56 77 86 72 71 53 50 58 67 89 26 61 31 32 > 32 1 -0.57 10 0.62 11 0.17 13 -0.14 14 -0.15 15 -0.15 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 -0.15 24 0.37 28 0.15 29 0.15 3 -0.73 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 5 -0.62 6 0.44 7 0.03 8 -0.01 9 0.12 > 4 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 4 7 8 9 13 16 rings 6 5 11 17 20 21 22 rings 6 7 9 14 15 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 00F986E700000001 > 60.2962 > 40.622 > 10616163 171 18196095658110100534 10928967 22 17967526887500334346 11405975 8 18341895211973931784 11552529 35 18058167413099271463 11720765 8 16407558675610492655 12107183 9 18339082570935469496 12553582 1 18260257530558146340 12633257 1 18341333314324232484 13004483 165 17770489039620700935 13140716 1 18412259566747681992 13402501 40 18057896740688718574 13533116 47 18198620141308078703 13583140 156 17202473579941962304 13726171 33 18053980434768109460 14420673 8 18267873791738306918 15042514 8 18338241556968810987 15295992 7 17346309414596689745 15420108 30 18125999357199253561 15537594 2 17967536731786409274 16110190 28 18410289208157318794 17349148 13 18342736360297210591 17492 89 18193841676216119554 17780758 139 18270668797666581874 17804303 29 18412549820437014237 17818456 19 18340778112729306953 17859628 97 18335984147200252786 1813 80 17385720343916556348 19141452 34 18410012117582743868 19438510 23 15839603414451701265 20261772 1 18334579014473763658 20281475 54 18334855052222486996 20291156 8 18261951967975917558 21033648 29 17274808156848265546 21065198 57 18342177807931968104 21403212 168 18268991973794231529 235170 7 13334734609474219162 23559900 14 18131362907747520508 23566358 27 18188778391279809092 23728640 28 18413671331409688683 2838139 119 13899975876915073683 312423 11 18188777278587321390 463206 1 18187923937748916338 508706 21 18342463612167187359 5104073 3 18341333374469651648 5309563 4 17041485488153282946 532947 4 18053666867758281071 5385378 56 17909559359348077921 5486654 36 18408605881086959986 56633871 153 18337670810843230186 58807428 26 18268160777357804147 5924683 9 17845924242910380863 602551 16 18413103953492509330 6786 2 15581995428379511324 6823239 73 18058750073527955382 7064713 232 18342174423381116331 7097593 13 18266178520453406221 9709674 26 18192433197736409274 > 426.07 10.27 3.38 1.14 7.5 0.99 -0.04 2.39 -2.81 -2.7 0.25 0.75 -0.13 -0.86 > 928.017 > 229.5 > 2 5 10 $$$$