69911166 -OEChem-04252408423D 46 48 0 1 0 0 0 0 0999 V2000 -3.8731 -2.4288 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4971 -1.0802 -1.6179 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -1.0320 -0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 -3.7063 1.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0654 1.4001 -0.4061 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 -0.3620 -1.0587 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8122 0.6582 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 1.7516 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 -1.4123 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 2.9229 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 1.5900 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -1.7421 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 3.9327 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 2.5999 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -1.2210 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.9412 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 3.7712 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0913 -2.9775 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -3.1677 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 -1.4253 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -0.1247 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4639 0.4016 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 -0.4517 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7129 1.7535 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 0.0923 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 2.1988 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 0.1398 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7481 1.1366 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0502 0.1603 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 -1.6958 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -0.4157 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -0.1429 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 3.0596 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 0.6863 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9364 4.8445 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 2.4743 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -0.2609 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 4.5574 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 -3.4800 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -3.7806 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -2.1743 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 0.6367 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 -1.5104 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 2.4517 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6377 -0.5295 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 3.2441 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 18 1 0 0 0 0 4 19 2 0 0 0 0 5 25 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 3 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 69911166 > 0.8 > 1 121 21 97 52 20 33 3 2 32 14 30 98 58 117 116 5 67 61 132 83 47 13 81 115 24 26 120 87 82 59 53 9 56 78 64 34 101 17 93 113 69 63 130 119 50 12 133 96 62 35 128 109 103 39 108 57 77 79 73 86 46 66 104 91 125 100 126 129 28 124 36 80 29 114 23 85 123 122 94 4 92 43 76 51 49 8 88 74 105 127 131 70 38 71 102 48 89 27 19 112 90 65 42 15 10 111 44 118 68 95 107 40 16 99 18 110 6 60 84 31 25 22 45 106 54 72 55 41 11 7 37 75 > 43 1 -0.57 10 -0.15 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 0.16 19 0.16 2 -0.99 20 -0.18 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.16 26 0.16 3 -0.55 30 0.36 31 0.36 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 0.33 7 0.14 8 -0.14 9 0.57 > 7 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 6 4 12 15 16 18 19 rings 6 5 22 23 24 25 26 rings 6 8 10 11 13 14 17 rings > 26 > 1 > 0 > 0 > 1 > 0 > 1 > 5 > 042AC27E00000001 > 75.8879 > 45.671 > 100830 39 18410858759502198444 10291535 26 18337397135584781178 10670039 82 18412542111476990160 10871710 139 18413105035829399661 10883706 163 18115018736300001204 10951579 204 18268729242661852460 12107183 9 18189044323455613106 12788726 201 18411412942841566370 14251764 75 17910122308885183689 14347329 18 18411134745309868704 14394314 77 18340493279605765793 14647877 51 18055349408106508624 14739800 52 18339061775410424938 14765038 42 17986972781693344161 14790565 3 18336265631246887354 14931854 50 18341321241450621925 15183329 4 18411703171647518966 15347590 135 17895766213247100043 155225 5 18411139108839275104 15575132 122 18336262358302492245 16992787 43 18410570644959949925 17627616 140 18264488391066778722 19611394 137 18044387260356435115 21049683 271 18336818819382716823 21236236 1 18342178873326216716 22956985 138 16745670668504279163 283562 15 18408603682306882011 2838139 119 18410293584507609622 312425 54 11314024682348248246 445580 204 18412261749118244700 4487111 67 18265893558253836744 4756261 7 17983047512772341601 5283173 99 18413110580742851288 5486654 36 10231458731932093285 550186 7 18201444696216770278 6299153 45 18262795148009274786 6371009 1 18408315601754768540 6608658 132 18342161302673122671 7288768 16 17895200969506426099 7808743 9 18411136909393195218 9980921 221 18196963044726896164 9981440 41 18260836972864634507 > 509.27 15.12 4.97 1.03 22.73 1.06 0.05 8.78 -4.68 -3.9 1.31 -0.92 0 -1.23 > 1093.654 > 276.9 > 2 5 10 $$$$