10031063 -OEChem-05092417203D 89 94 0 1 0 0 0 0 0999 V2000 4.3586 -1.4216 0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 0.6943 -0.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 -0.0492 0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1451 1.1838 -1.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9169 -2.1522 -0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 -1.8053 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1942 -0.9660 1.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5414 1.8749 0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 -3.1103 -1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 -0.2444 -0.1028 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1720 -0.4760 0.5499 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2915 0.8080 0.5955 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3291 0.9793 0.4743 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1169 0.5567 1.2627 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8320 -0.6345 0.5469 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0781 1.9683 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2231 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 1.2259 -0.5860 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4186 -1.6485 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 0.0328 -1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -1.8928 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 0.8632 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 1.8042 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 -0.2750 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 0.7307 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.2344 2.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 2.1565 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 0.9774 -0.9146 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7181 0.4433 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8691 0.9948 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9778 -0.7816 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 0.1602 -1.1695 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3383 -1.1047 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 -0.8096 -0.4452 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1941 -0.0744 0.5639 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9119 1.9752 -0.8932 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9021 1.1041 -0.1092 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6202 3.0481 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 -2.9097 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 -1.8179 2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -3.8656 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -0.7901 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 1.1050 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -0.8918 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 1.7747 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 2.8952 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 2.5804 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 3.0539 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 2.2880 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -2.5730 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -1.4713 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.8906 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 0.6031 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -2.2822 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -2.6875 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 0.3550 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 1.7855 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 1.6185 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 2.6803 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 -0.1154 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 -1.1328 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 0.5340 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 1.6056 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -0.1335 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -0.0429 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 1.1020 3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.5932 2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 3.0017 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6377 2.4865 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 1.2680 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -2.1297 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2787 1.8892 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6478 1.2069 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 -1.4476 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -0.3998 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9934 -1.2750 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 0.3016 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2301 2.4910 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6876 0.7242 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 3.6415 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2015 3.7231 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2908 2.5950 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8512 2.2432 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5115 -2.1503 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -1.3166 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2339 -2.7165 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -3.3201 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -4.5037 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 -4.4802 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 71 1 0 0 0 0 2 28 1 0 0 0 0 2 32 1 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 32 1 0 0 0 0 4 36 1 0 0 0 0 5 33 2 0 0 0 0 6 34 1 0 0 0 0 6 39 1 0 0 0 0 7 35 1 0 0 0 0 7 40 1 0 0 0 0 8 37 1 0 0 0 0 8 83 1 0 0 0 0 9 39 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 33 1 0 0 0 0 31 74 1 0 0 0 0 32 34 1 0 0 0 0 32 75 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 41 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 M END > 10031063 > 1.2 > 1 12 13 11 10 4 3 7 5 2 9 6 8 14 > 27 1 -0.68 10 0.28 18 0.14 2 -0.56 28 0.28 29 -0.28 3 -0.43 30 0.42 31 -0.14 32 0.56 33 0.71 34 0.28 35 0.28 36 0.28 37 0.28 39 0.66 4 -0.56 40 0.28 41 0.06 5 -0.57 6 -0.43 7 -0.56 71 0.4 74 0.15 8 -0.68 83 0.4 9 -0.57 > 9.8 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 5 10 13 18 20 22 rings 5 3 29 30 31 33 rings 6 10 11 12 13 16 17 rings 6 11 12 14 15 19 21 rings 6 14 15 23 24 27 28 rings 6 4 32 34 35 36 37 rings > 41 > 13 > 0 > 0 > 0 > 0 > 1 > 1 > 00990FD700000001 > 135.042 > 76.402 > 10290309 65 18410858720890269175 10864689 126 18342166744069599441 11135926 11 17917716777421194239 11315181 36 9439407922014878103 12082328 90 17821730550339881067 12166972 35 18334859455033587372 12664476 115 18343303678528108521 13690498 29 18270111461489306087 13782708 43 18127972108097275182 13811026 1 18201722834372968206 13914758 101 18040435486769065514 14279260 333 17846503586585107027 14294032 229 18115587024285951756 14856354 85 17167868604016965315 15183329 4 16200147686429937965 15230672 131 18336540538733487618 15361156 5 17988917920409571453 15444296 121 17676496072897225281 1577012 14 16660636337122884024 16992727 255 18408606950264719531 18603816 31 16988555849507152599 18608769 82 18411136956875212004 19841028 212 18337107853613625410 20105231 36 18187933919611387323 21781051 124 18260553346394086602 21792961 116 18342457002138054496 21792965 169 17896046605649302542 23559900 14 18270955855879737664 2838139 119 16732980942503173316 335507 130 18260552255050341439 4098825 35 18260266352357655942 4173938 77 15864639487136261278 5265222 85 18336267946154878823 58083652 198 15626215857814171682 59755656 520 16008749138656432554 6009941 240 18202563990743056975 > 790.94 24.74 3.01 1.73 16.21 1.52 -0.39 1.04 3.68 -5.02 0.51 -0.87 -0.27 2 > 1690.223 > 435.7 > 2 5 10 $$$$