69977242 -OEChem-04262415503D 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 > 69977242 > 0.8 > 1 124 109 72 56 149 96 25 11 100 32 54 133 46 73 83 29 24 5 152 47 102 65 49 81 2 3 38 122 156 40 36 95 107 61 128 76 141 144 91 15 23 166 116 140 42 13 162 20 157 17 14 94 9 69 16 145 28 139 77 158 151 78 39 44 106 164 160 104 147 125 18 138 31 79 126 34 82 161 129 68 57 150 59 74 85 101 80 135 58 108 26 119 35 117 155 41 118 121 113 105 4 86 97 99 159 110 60 45 112 90 111 93 8 137 154 33 22 48 62 130 115 165 127 37 132 143 163 52 98 53 10 19 153 142 123 89 148 21 66 84 50 136 63 114 51 87 88 6 75 55 64 30 131 27 120 134 67 103 7 12 71 70 92 146 43 > 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 > 0 > 1 > 0 > 1 > 0 > 1 > 5 > 042BC49A00000001 > 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 $$$$