70680602 -OEChem-04192420153D 48 49 0 1 0 0 0 0 0999 V2000 2.8390 3.1906 -0.8833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 1.6707 -1.1799 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 0.7827 0.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 -0.3616 0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -0.4528 2.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0860 -1.2569 -1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 3.6643 -0.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 -4.0215 1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -4.1721 -0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.7229 0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -0.4853 0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 -0.3241 -0.3990 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0956 -0.4715 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 1.0287 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 1.4818 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.3972 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -1.4618 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.1707 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 2.1133 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 2.3399 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 2.7573 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 2.6844 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 -1.5332 2.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 0.1058 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 -0.4260 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -2.2813 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 -1.6427 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 -1.6666 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 -3.5527 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 0.6458 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 -1.1963 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 -0.8203 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -2.4255 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -1.4967 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 -0.6473 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 3.1955 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 1.0633 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3314 -0.2796 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 2.2730 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4118 3.6958 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 -1.9970 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 -2.1064 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -1.1765 3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -2.2174 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 0.0762 -2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 -2.0771 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 -2.0937 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 -4.8790 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 21 2 0 0 0 0 8 29 1 0 0 0 0 8 48 1 0 0 0 0 9 29 2 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 37 1 0 0 0 0 11 24 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 22 40 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 24 25 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 70680602 > 1 > 6 63 7 25 23 56 10 37 44 45 50 16 22 52 53 26 40 47 28 48 58 13 12 29 60 19 59 34 27 55 20 11 46 35 68 17 64 18 32 30 66 38 67 31 15 24 42 21 54 49 1 4 43 51 14 39 2 3 36 61 65 62 9 41 33 57 8 5 > 38 1 -0.18 10 -0.55 11 -0.62 12 0.28 13 0.28 14 0.08 15 0.12 16 0.08 17 0.28 18 -0.15 19 0.18 2 -0.33 20 -0.15 21 0.57 22 0.29 23 0.28 24 0.41 25 -0.15 26 0.09 27 -0.15 28 0.16 29 0.63 3 -0.36 35 0.15 36 0.15 37 0.37 38 0.4 4 -0.68 41 0.4 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.36 6 -0.68 7 -0.57 8 -0.65 9 -0.57 > 11 > 14 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 29 anion 6 11 24 25 26 27 28 rings 6 14 15 16 18 19 20 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0436801A00000006 > 96.2464 > 71.119 > 10674148 151 17774434971898572369 107951 10 18340767023276600087 11200772 48 18336834095911767590 12156800 1 16810157820125933603 13941206 138 18262514771874531747 14251740 79 18060417971904772113 14251757 5 18409728469336705350 14279260 333 18040709226494287962 15274700 242 18115579341111185890 17627616 140 18050289159137134254 17909252 39 17908422798746662192 19958102 18 18339072675736611622 20775438 99 16544061983215503263 21634736 98 18188479289335315777 23379529 103 18269276940283993502 23559900 14 18342727551198753112 249057 3 18411135801339911037 25122255 55 17417818297178141260 2838139 119 14201396076131226710 3383291 50 18341603841973020983 5265222 85 18412264999786762325 57527585 21 14779804080328016127 > 551.48 11.81 4.65 1.81 21.63 1.74 -0.35 2.33 6.03 -4.1 0.73 0.3 0.94 0.85 > 1135.496 > 318.6 > 2 5 10 $$$$