70732926 -OEChem-04242412333D 44 46 0 1 0 0 0 0 0999 V2000 -0.8680 -2.1115 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 2.1899 -0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 0.6854 -0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 0.0796 -0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 -0.2883 0.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 1.7450 -0.2207 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9043 1.3077 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9154 -0.6960 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -0.9672 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 2.1695 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.0419 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 -0.0487 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -0.0338 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 -0.8922 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 0.6709 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -0.9551 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 -1.0160 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 0.5469 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 -0.2963 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -1.3585 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 -1.7931 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 0.4487 1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0876 -0.4286 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 2.6199 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 1.1027 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 2.1296 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -1.3233 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -1.0177 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 1.3313 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 2.9595 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 2.5558 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 -1.4304 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 1.3110 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -1.0177 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 -1.6659 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 1.1081 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2258 -1.7227 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4195 -2.6213 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 1.4324 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 0.5421 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 -0.0909 2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4406 0.3136 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6235 -0.2818 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3504 -1.4273 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 70732926 > 0.6 > 1 44 58 67 31 21 57 59 32 33 50 70 29 27 38 28 69 20 34 60 25 56 36 46 48 68 15 11 42 24 65 51 54 49 12 47 73 39 37 64 2 41 63 18 16 14 40 61 72 4 35 66 19 62 3 55 7 43 23 52 30 53 26 45 71 6 9 8 17 10 13 22 5 > 29 1 -0.57 11 0.71 12 0.12 13 -0.24 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.3 21 -0.15 22 0.26 23 0.14 3 -0.66 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.48 5 0.05 6 0.3 7 0.3 8 0.36 9 0.57 > 4 > 6 1 1 acceptor 1 2 acceptor 1 5 cation 5 5 13 16 20 21 rings 6 12 14 15 17 18 19 rings 6 3 4 6 7 8 9 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04374C7E00000001 > 73.074 > 30.447 > 10670039 82 10735610141111793826 11646440 116 18272375269492837619 11796584 16 17821449070910058426 12011746 2 18040715870824258471 12166972 35 18260555541148956157 12236239 1 16988843878487606319 12403259 415 18114176445809690421 12516196 113 18202844357286038881 12596602 18 16343697759651511071 12616971 3 18131629010941015213 12670546 56 16988847150587989186 12788726 201 18059590078562927072 13533116 47 17632297852691349670 13675066 3 18342451556346532420 13685833 64 18409451384069713635 13782708 43 18262521506921179371 13862211 1 18408319986689414151 14341114 176 18114751524866780149 14341114 328 14979954774600858618 14528608 73 11025797608677986291 15183329 4 17240483585302719331 15196674 1 18335423525424541183 15788980 27 18413669114974020311 15885798 251 18411421708943871360 17349148 13 18131080328404642485 17844677 252 17821732736526058757 17980427 23 14405176301190546233 1813 80 17675925404444708636 19141452 34 18202560708961230119 1979834 28 17918277532772694174 20028762 73 18272931665453766319 20832881 197 18342741810257605809 21130935 74 18202004339478194907 21150785 3 16370735837173451142 21267235 1 18409737235370257230 21279426 13 18265051345178205605 21285901 2 18338243660885452358 21682296 61 18270688545330824231 2297311 6 17458068158038224541 23175994 123 18412547613293471757 23402539 116 17704069573563293421 23522609 53 17460626682646643637 23559900 14 18410577318790072988 239999 70 18333732429713028298 3004659 81 17894635846731731574 3411729 13 18116432742750033500 345986 75 17630886010830942546 34797466 226 12901552346804494111 4340502 62 14836408020887794341 465052 167 18334299764327301798 5104073 3 18337677545836526451 59755656 215 17968095296562786555 8988823 20 17203604896102927080 > 446.65 14.76 1.89 1.2 8.37 0.44 -0.28 -5.11 -1.89 -1.43 -0.09 -0.69 0.11 1.26 > 957.128 > 247.7 > 2 5 10 $$$$