60193770 -OEChem-05122419283D 81 86 0 1 0 0 0 0 0999 V2000 0.6622 1.5171 0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -0.1222 1.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 1.2270 -1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 -1.8642 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8842 -1.0508 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 1.2045 -0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 2.9230 0.2902 N 0 0 2 0 0 0 0 0 0 0 0 0 2.4892 -1.6524 -1.4714 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 2.7350 -1.2708 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2163 2.2394 -0.4852 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4135 1.5675 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 3.3973 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 2.2133 -0.2588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0580 3.4715 -2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -1.0434 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 0.0206 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -1.7094 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 0.5902 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -1.3697 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -2.7193 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 -0.2821 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -2.6558 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7894 1.6513 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 2.7118 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 2.6826 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 3.8819 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -1.3757 -2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 -2.1556 2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -3.6822 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 0.0078 3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -3.5080 -2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 1.7082 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -1.8572 4.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 -4.5405 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -0.7743 4.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 -4.4529 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 0.3425 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 2.1827 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -0.5109 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2879 1.2971 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9891 -0.0465 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0123 -2.1994 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 3.4519 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 1.5438 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 0.7194 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 1.8265 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 4.2031 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 3.8346 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 3.0519 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 4.4159 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 3.7265 -3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 2.8523 -3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -0.0408 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 1.1112 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 2.4344 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 0.8074 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 2.0173 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 2.9363 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 3.6385 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 2.2578 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 3.6231 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 4.8531 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 3.5031 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 4.0455 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 -0.7790 -3.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -0.8590 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -2.3251 -2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -3.0005 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 -3.7623 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.8481 3.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -3.4452 -3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -2.4668 5.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 -5.2828 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 -0.5380 5.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -5.1286 -3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 0.8971 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -0.0448 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 3.2464 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3061 1.6589 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1149 -2.7106 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3257 -2.8841 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 39 1 0 0 0 0 4 42 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60193770 > 1 > 1 37 54 6 12 26 43 41 51 49 17 20 24 19 10 15 16 8 9 30 48 38 11 45 36 3 23 4 18 42 33 47 14 50 31 21 13 5 53 27 55 35 52 2 34 44 28 7 46 22 29 40 32 25 39 > 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 > 7.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BEA00000001 > 131.1083 > 66.219 > 11421498 54 17489594419869557465 12156800 1 17624380436926185792 13383661 66 17773342134465494855 13726171 33 18337393751757577153 14068700 686 18411132528643793309 15001296 14 18337674114353413101 150020 26 17773030853069773423 15131766 46 14564525326554862724 15297060 5 18131356327809916355 16114785 44 14682677904328275489 17909252 39 18198917928127325365 19319366 153 17823402963302333363 20764821 26 16099367215095206717 21133410 90 16914268552528722786 22121540 332 16768703138970777202 23559900 14 18053376605378573159 25222932 49 17967808393063847427 3493558 16 15507739283838570055 57527452 28 17703241709663071484 6823239 73 18269554940637371631 > 820.05 11.42 5.71 3.49 16.52 2.03 4.35 -4.45 -3.56 -0.2 -3.26 -3.47 2.41 -0.45 > 1791.785 > 446.1 > 2 5 10 $$$$