60193597 -OEChem-04162406273D 73 78 0 1 0 0 0 0 0999 V2000 4.6932 -3.5927 -0.7937 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 2.6236 2.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8447 -4.3867 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 2.4747 0.3650 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9746 -0.9233 -0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 0.1472 0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -2.2395 1.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 0.0533 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 1.4913 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2505 -0.2723 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 -0.9597 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 0.0228 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 2.1504 0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2091 0.7051 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 3.8398 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 4.3414 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -0.8041 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 0.1075 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 -1.4780 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 5.7921 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 4.3788 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 -1.1846 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 2.4539 2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 6.2096 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 5.3079 -2.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 -0.8527 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 -2.7905 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7184 0.8353 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3143 -2.1366 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 -3.7524 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9064 -3.4292 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 -2.1393 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 -4.4405 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3272 -3.5597 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2118 -3.9932 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 1.4301 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8273 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -1.9880 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -0.8637 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 0.8328 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -0.9092 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 2.7502 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 3.9205 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 4.5107 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 3.7292 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -1.5950 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 0.1507 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 1.1099 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 -0.0358 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 6.4206 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 5.9008 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 3.3892 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 4.8009 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 3.3872 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 1.6497 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 6.0554 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 7.2698 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 5.8873 -3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 4.7284 -2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 -0.0125 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -0.6786 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 -3.0694 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3989 0.3979 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5998 1.8842 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 0.7133 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -1.8368 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -4.7610 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 2.8014 3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9129 -5.5063 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -3.8313 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8183 -4.8757 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4667 -3.2311 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4718 -3.6850 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 23 1 0 0 0 0 2 68 1 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 32 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 32 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 2 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 2 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 60193597 > 1 > 1 31 18 25 19 2 39 34 10 6 22 20 13 9 29 41 11 26 24 32 36 33 15 17 40 16 14 8 42 4 37 21 30 3 7 23 38 27 5 28 35 12 > 33 1 -0.08 10 -0.18 13 0.45 14 -0.33 15 0.27 17 0.27 18 0.27 2 -0.68 22 -0.15 23 0.28 26 0.45 27 -0.15 28 0.26 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.2 33 -0.11 34 0.08 35 0.28 4 -0.81 5 -0.81 6 0.05 62 0.15 66 0.15 67 0.15 68 0.4 69 0.15 7 -0.57 70 0.15 8 0.18 9 0.27 > 8.6 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 7 acceptor 5 1 7 32 33 34 rings 5 16 20 21 24 25 rings 5 6 10 14 19 22 rings 6 19 22 27 29 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 17 18 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B3D00000001 > 86.7996 > 66.148 > 10290309 65 17187288968243885322 10319688 140 18050001392106992919 10319688 45 18266175037693234870 10864689 126 16466994438618560254 10940486 97 18341902874195470613 1100329 8 18343310288530061529 11578080 2 17754711030871890237 11763715 3 18262818289097490518 12788726 201 17826506669936994784 12988421 55 17263002455640271640 13140716 1 18130509738606475627 140371 6 18194116541654295946 14114211 68 17613162188602519669 14394314 77 18410009910186195650 14866123 147 18200596887396039387 14955137 171 18261973863766457921 15001296 14 18267861680236845050 15042514 8 18342175518761956531 15326921 28 17255945790445552928 15361156 5 18118141186414833286 15927050 60 17188973952249474655 15968369 26 17760064612273807666 16114785 44 17691103960834834356 19311894 1 18337954467816132515 19319366 153 17619910994736084958 19958102 18 17837772227621454918 20600515 1 18129954368410988564 21033648 29 17549243850049526712 21987440 362 16460241246805252374 22956985 138 18266729367668691208 23366157 5 18120938562183925316 23559900 14 18198046175032795867 24180151 248 18043802311738077765 24771750 20 17684366539936663860 25019877 29 17416406451123070869 255183 313 17912095953683710465 3504750 166 18195237815955992906 4409770 3 17830449480011843356 5080951 261 17483361190142460806 508180 173 17824240658462110549 59755656 215 17477772746443216893 6058803 2 18198359518661672305 70251023 43 18265894846949280011 9981440 41 17253715391652134544 > 692.47 11.69 9.74 1.52 8.35 12.27 0.09 -22.8 0.95 3.07 -4.01 -0.07 1.45 -4.49 > 1485.982 > 389.5 > 2 5 10 $$$$