10138259 -OEChem-04232407283D 59 62 0 1 0 0 0 0 0999 V2000 7.8356 0.0948 -2.6796 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0509 1.1098 -0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 -3.2909 -0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 0.9979 0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -0.1200 2.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 -0.2368 -0.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -1.1188 1.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 2.0055 0.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 -0.5217 1.8675 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5933 -1.2462 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 0.7158 -1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7834 -0.8675 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 -2.2808 0.0628 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8580 1.7515 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7670 0.2051 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 -1.7247 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 0.6852 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -0.0591 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 0.7852 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 1.9584 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 0.2394 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 0.6341 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 0.2176 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 0.0341 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -1.4768 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 3.1477 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 -0.4156 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -0.1494 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 0.2140 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0908 -0.6998 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1357 -0.0677 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7919 -0.5201 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -0.7774 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -1.7804 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 1.2311 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2721 0.1894 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2418 -1.4732 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6142 -1.5029 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 -2.8241 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1324 2.4263 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4415 2.3631 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3827 0.7654 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7116 -0.2588 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 -0.9952 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 -2.5388 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -1.7077 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 2.8188 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2668 -3.9572 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.8844 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -1.6945 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -2.1413 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -1.7305 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 2.8944 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 3.5493 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 3.9438 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -0.8302 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 0.5620 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5948 -1.0480 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8572 -0.7316 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 48 1 0 0 0 0 4 21 2 0 0 0 0 5 28 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 46 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 47 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 56 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 20 26 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 32 59 1 0 0 0 0 M END > 10138259 > 1 > 4 55 81 88 94 3 33 60 77 70 86 29 20 75 83 67 65 57 24 95 22 93 7 62 85 58 37 89 21 36 15 34 79 96 90 73 87 40 91 78 66 69 68 84 56 31 1 16 35 64 38 2 47 92 44 61 28 72 49 76 71 19 54 74 30 97 39 80 42 52 14 53 11 8 50 17 10 41 46 27 51 43 13 63 45 23 26 6 82 12 9 59 32 25 5 18 48 > 40 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.28 14 0.28 15 0.28 16 0.3 17 -0.09 18 -0.18 19 -0.2 2 -0.56 20 -0.33 21 0.72 22 -0.11 23 -0.01 24 0.03 25 0.18 26 0.18 27 0.12 28 0.62 29 -0.15 3 -0.68 30 -0.15 31 0.19 32 -0.15 4 -0.57 46 0.37 47 0.27 48 0.4 49 0.15 5 -0.57 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.81 7 -0.73 8 0.03 9 -0.55 > 8.4 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 5 8 17 18 19 20 rings 5 9 23 24 27 28 rings 6 2 6 11 12 14 15 rings 6 24 27 29 30 31 32 rings > 32 > 1 > 0 > 1 > 0 > 0 > 1 > 6 > 009AB29300000004 > 76.3173 > 71.139 > 10 15 9727630605162302884 10299344 5 17458060465155866863 10369192 42 13984660348184954491 10883706 142 12973602257604845672 11135926 11 18060139813228662695 11672396 167 18267869381730209878 11724838 91 12751235917822555528 11796584 16 18186802508285622586 12082328 90 16877947156931968763 12236239 1 18041002839332997112 12539747 91 17561074796590126608 12788726 201 18335412418597189249 13617811 41 18412832369978540460 13673619 4 17418380190622433000 13782708 43 17346606270616145694 14117953 113 18202281403512332797 14251764 18 17603301562008022935 14294032 229 18193843643865516249 14856354 85 17894910759289116615 14930077 153 16877942720262589885 15183329 4 17240753000090676455 15276724 80 16588014689224382471 15301273 46 17561365080238259752 15419008 47 17703502229669269497 15439362 3 17025453355238711964 16087824 20 18269274574606911161 16992727 255 17968656013138723221 21150785 3 17385724690254569916 21424621 283 12901534720247934588 23559900 14 18199179762614724129 23576562 1 18115869779863725077 249057 3 18410008854088172157 25019877 29 11818994063300505689 3004659 81 18333730251473850576 3009799 131 18342454842086119641 335352 9 18411416229098059575 4073 2 15430045378279408656 4098825 35 16587745356320586033 4149490 64 15213016038543920568 4339292 15 17846504682793174798 437815 12 17489586779043746800 504579 68 18187372021697593228 5265222 85 18040999595825904903 5758199 1 11891328734506197309 58902169 19 17603307064109127598 59755656 215 18272650121329680535 59755656 520 16805320007845252235 6081469 158 16415478242736793081 6328613 192 17167861967490470605 7226269 152 18409442575698594217 9689198 14 14634863124817638999 > 607.87 23.85 2.16 1.65 1.68 0.07 -0.2 -2.27 -9.21 -3.64 0.35 2.08 0.08 0.21 > 1316.083 > 336.3 > 2 5 10 $$$$