442813 -OEChem-04262417153D 53 56 0 1 0 0 0 0 0999 V2000 4.4685 0.7772 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 -1.0211 -0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 -1.7033 0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 1.1367 1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -2.6092 0.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 3.5216 -0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 -2.0563 -0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 1.5837 0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8200 0.5184 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 -0.8601 0.7587 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7200 0.5292 0.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1727 -1.4529 0.0161 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4727 1.4135 0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0210 -0.4515 -0.0704 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7746 2.7655 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -0.6494 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -1.5316 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 0.6136 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 -1.1475 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 0.1144 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 0.9998 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 0.4970 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 -0.5113 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 -1.6807 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7757 -0.2424 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 -0.5755 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5271 0.3475 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7470 -0.3202 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8852 0.6030 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4952 0.2691 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5256 1.1228 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 -0.8295 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 0.4232 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 -1.7818 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 1.5962 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -0.2867 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 2.6525 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5119 3.3343 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -1.2928 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0668 1.8928 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -2.9544 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 3.0126 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -2.5151 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 1.3457 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 1.9888 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 -2.4850 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 -1.0344 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 0.6141 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2165 -0.5822 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4065 1.0628 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5398 0.4746 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1377 2.1221 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5649 1.2483 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 11 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 41 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 22 2 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 442813 > 0.8 > 3 37 123 49 55 8 27 77 70 20 76 113 81 10 96 41 42 97 59 29 28 122 44 57 104 106 69 52 103 99 94 21 120 53 117 73 108 32 6 88 95 74 24 82 131 38 89 98 92 101 132 71 22 79 51 47 9 61 16 109 5 119 7 121 84 62 83 58 93 34 67 46 129 125 19 90 91 31 17 4 64 75 30 56 118 72 18 124 15 66 112 115 45 127 1 26 85 126 86 12 116 11 2 43 65 13 25 35 102 111 54 60 50 87 100 105 80 14 114 36 63 130 128 23 40 48 107 110 68 78 33 39 > 43 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.09 21 -0.15 22 0.47 23 -0.01 24 -0.07 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.28 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 6 -0.68 7 -0.16 8 -0.57 9 -0.36 > 6.2 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 7 19 20 22 23 24 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C1BD00000003 > 111.7608 > 86.37 > 10 15 18335140903311832255 10906281 52 17846233171476160063 11315181 36 16988843887620957235 11374522 174 17463705538865119148 11524674 6 16298391270948833947 12166972 35 10015864284186868707 125118 31 18408045100087326437 12838862 33 18201144495693980865 13533116 47 18113616755863267962 13782708 43 14562817702437498337 14251764 18 18201718479291986647 15131766 46 17316218109554599332 15183329 4 17846785130407869121 15348495 7 18041283278468469106 15419008 47 17530958081819905468 15419008 91 17240469338870267485 15510794 2 18040720282182835859 1577012 14 18341048631470915988 15840311 113 18408605872555086820 15849732 13 17967251996671110039 16120349 18 18410007754281106125 19841028 212 16951122859774650898 20157964 124 18410293610409152310 20281389 69 18334576837115307157 21150785 3 12247677167043786483 21267235 1 18410295766894470870 21792934 111 18410568470498391520 22224240 67 17560797719222063487 22956985 138 13408725093947368800 23559900 14 17988070218350496105 23576562 1 15768916025885805849 24771293 8 17632303350513207097 255183 451 17772484391759870830 335352 9 18202280321249119877 397830 11 17677342756267998761 4073 2 18042127720409873186 4325135 7 17918275346170012621 4340502 62 17531247266315373386 504843 32 17917428783043247607 5758199 1 17274825744681222415 6086070 43 17059495286841429219 68570916 9 18189902096247145895 > 585.14 26.66 2.24 1.02 18.76 0.87 -0.13 7.32 -5.34 -4.67 0.3 0.73 -0.12 -0.46 > 1275.271 > 315.6 > 2 5 10 $$$$