5742491 -OEChem-04192420003D 51 53 0 0 0 0 0 0 0999 V2000 4.6168 0.4586 -0.5385 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 0.6328 -1.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 1.1800 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1162 2.3212 2.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 -1.2297 -0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 0.3478 -0.7099 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 -0.4465 0.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 3.7689 -1.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 -0.9689 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 0.6535 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 0.8844 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -1.6394 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -2.1755 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 -1.4580 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 1.8100 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 1.5614 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 0.7910 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 1.3190 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2233 -1.7601 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 1.1449 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 1.9220 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 1.1324 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 1.6602 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 -2.9089 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -2.5786 -2.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 -2.7281 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 -3.0524 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 -3.5300 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 2.8881 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -0.8564 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -1.7853 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6927 -3.0709 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 -1.7121 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 -0.4913 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 0.4562 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 1.3964 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 -1.4217 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 0.6133 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 1.4452 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9649 2.0323 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 1.0430 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 1.9943 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -3.7773 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3564 -2.7915 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 -3.1424 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -1.7201 -2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 -3.0639 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 -3.2843 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 -3.0982 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1417 -3.7025 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -4.5397 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 4 21 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 29 3 0 0 0 0 9 14 1 0 0 0 0 9 19 2 0 0 0 0 10 15 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 24 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 25 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 26 2 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 27 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 5742491 > 0.8 > 2 28 6 27 14 21 37 42 39 29 22 35 11 19 43 16 23 13 24 25 32 34 20 30 31 36 10 8 33 15 18 41 17 9 40 38 26 4 7 1 12 3 5 > 36 1 1.45 10 0.2 11 -0.01 12 0.36 13 0.36 14 0.1 15 0.08 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.37 21 0.47 22 -0.15 23 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.49 3 -0.65 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 49 0.15 5 -0.85 50 0.15 51 0.15 6 -0.57 7 -0.6 8 -0.56 9 0.1 > 6.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 5 6 7 9 10 14 rings 6 11 16 17 18 22 23 rings 6 9 14 19 26 27 28 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 00579F9B00000002 > 107.4734 > 50.921 > 10622 236 18115572778121952858 11315621 136 18341625785208551166 117089 54 17844264938558083782 11796584 16 18338514136635494432 12633257 1 16343146960281636317 1361 87 18200605683098509454 13631057 29 18339648940225975568 13965767 371 12749869220574418841 14211702 104 18412544289221016738 14251751 18 18409720747349608130 14347332 77 18334008389466583643 14848178 5 18341609270595164882 14866123 147 18411982426273603705 14910302 57 18188475904932566108 14950920 106 12751239160327737606 15250474 111 18187923920394674474 15475509 8 18262791982897490949 15510800 12 18201436931158875070 17909252 39 18341894125674403394 19958102 18 18116419359220015309 20775530 9 18268434722930264655 21223535 225 14563080361432017974 21315759 227 18341326696038319830 22393880 68 18263084327682222566 23559900 14 18337658789377403185 23572383 38 18127963118915321558 2838139 119 10881671451387655363 376196 1 14831090576878021137 439807 62 18261109699220043331 44062 13 18337110055754551869 445580 102 18202011988282082614 508706 21 18339645521010229591 5104073 3 17918274251043147136 57591035 28 14654617358797559886 59755656 520 18197215854981583353 633830 44 16009611066100917728 6376802 90 18267015051803613588 7970288 3 18119246418490466531 9831232 110 17686334674927055307 > 563.12 14.18 4.33 1.82 6.02 1.37 0.1 12.36 3.45 -3.08 -0.15 1.35 -0.03 1.39 > 1194.137 > 316.2 > 2 5 10 $$$$