37118871 -OEChem-03282406523D 54 57 0 0 0 0 0 0 0999 V2000 2.9417 3.4997 0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 1.8240 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -1.1242 2.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 2.4813 -0.2144 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 2.4151 0.3882 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 0.5543 -1.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 0.5948 1.4861 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 3.6466 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 1.2412 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 3.6689 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 1.2046 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 2.4852 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 2.4633 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 1.6030 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 1.1807 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 0.6343 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 -0.6380 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3971 -1.2571 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 -0.4206 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 -0.6071 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -1.2494 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 -1.6019 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -2.4714 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 -2.4620 -2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 -3.0706 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -2.7080 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8709 -1.5932 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -3.8056 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -2.6908 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -3.7970 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 4.5728 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 3.6333 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.1407 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 0.3657 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 4.5175 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 3.8053 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 1.1572 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 0.3023 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 3.4868 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 2.1974 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 1.0994 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 0.4387 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 1.0723 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0142 -0.7378 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3116 0.0573 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 -0.7921 -3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 -2.9623 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2723 -2.9332 -3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 -4.0141 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 -2.7259 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -0.7398 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -4.6667 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 -2.6844 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 -4.6515 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 37118871 > 1.2 > 1 30 34 78 29 88 62 86 13 19 50 68 59 80 57 73 39 48 83 85 45 7 65 84 25 23 35 53 14 90 58 77 89 54 92 87 31 17 72 91 20 15 10 81 40 66 38 70 75 79 64 56 41 24 82 74 61 44 43 2 52 55 16 8 67 51 63 6 22 9 46 47 36 60 42 11 32 21 5 28 12 26 33 69 18 76 49 27 37 71 3 4 > 42 1 -0.57 10 0.3 11 0.3 12 0.33 13 0.62 14 0.57 15 0.12 16 -0.18 17 0.03 18 0.09 19 0.44 2 -0.57 20 0.54 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.81 41 0.15 42 0.37 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 7 -0.54 8 0.27 9 0.27 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 1 7 donor 6 17 18 21 23 24 25 rings 6 22 26 27 28 29 30 rings 6 4 5 8 9 10 11 rings 6 7 15 16 17 18 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0236639700000001 > 75.3698 > 50.772 > 10169797 241 18335988687539302122 10462674 125 15476720918141743319 10462674 296 17406551884590831214 10928967 22 18260270733060885051 11135609 99 18116133512520673882 11285246 1 18041005015905587561 117089 54 18341338850537649199 11796584 16 18263353699235955868 12422481 6 17632300064309208039 1361 87 18410296895563437543 14444916 359 18121503445748927429 15001296 14 18188766279524580507 15320291 9 17977383064271718043 15510800 12 18341887498370813271 17909252 39 18193846070120358689 19246450 95 10590656944744514820 19611394 137 18341878672888071920 20501277 246 17987505073901077576 21196832 93 18339935831452106070 21716022 299 12764263013605119905 22440779 20 16267471796989975652 23379529 103 18411419501082715965 23424784 1240 18338803432621200099 23572383 38 18342162380403587923 25122255 55 18343021060314578519 25222932 49 18127129899449227604 2838139 119 8286195050583801324 3089732 80 18412268345639814239 3383291 50 18341608201797258687 44062 13 18408606924885227959 4435113 14 17916597414333056030 463206 1 18337392612999685266 50080093 196 17333359607232257334 508706 21 18410292476290178319 613672 6 18341315734970329596 6695519 79 17335904968603768273 7918774 8 18413395327772601903 7970288 3 18195809562070443142 > 579.85 15.41 5.64 1.77 1.86 0.45 -0.25 -14.78 1.65 2.83 -0.09 -1.55 -1.19 2.83 > 1250.059 > 316.6 > 2 5 10 $$$$