5801788 -OEChem-04192413533D 60 63 0 0 0 0 0 0 0999 V2000 -1.8182 0.3745 0.2570 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8548 -1.1572 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -2.5046 -0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.9105 0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 -0.8087 1.3115 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 -0.1864 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 2.1142 0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 0.2821 -0.7213 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7564 -0.0282 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 -1.4283 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 0.8840 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -1.2676 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4488 -1.3597 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -2.2808 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -2.1837 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -2.3057 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 -1.9697 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -2.0000 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 2.3833 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -2.2139 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -1.8778 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 2.3262 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7824 2.7075 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5496 -2.3795 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -1.0871 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3598 2.5931 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1493 2.9745 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1480 -0.5269 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9379 2.9172 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 0.9723 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.7472 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6681 0.8783 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8606 2.4283 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8562 1.5593 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4525 2.3343 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 0.5191 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1791 0.2567 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2628 -2.0492 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1541 -1.7988 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -3.2897 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -2.4732 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 -1.8788 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -2.3096 2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.7377 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5508 2.0814 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 2.7610 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -0.2279 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 -1.6895 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6208 -2.1636 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3625 -3.0729 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2539 -2.8351 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9737 2.5493 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5993 3.2275 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0022 3.1249 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 0.4035 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2215 1.8290 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2664 0.2996 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3249 3.0318 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3182 1.4872 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3776 2.8645 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 8 55 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 35 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 5801788 > 1 > 1 38 28 48 39 18 16 26 5 60 59 32 58 43 21 42 46 29 47 41 37 57 20 40 17 51 4 6 25 45 50 31 56 24 55 12 53 7 2 27 49 19 52 36 34 15 33 14 30 9 54 13 3 11 44 35 10 23 22 8 > 51 1 -0.24 10 0.62 11 0.65 12 0.12 13 0.28 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 0.18 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.34 26 -0.15 27 -0.15 28 0.57 29 -0.15 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.42 60 0.15 7 -0.63 8 -0.55 9 0.3 > 10.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 10 11 12 rings 6 15 16 17 18 20 21 rings 6 19 22 23 26 27 29 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0058873C00000001 > 145.0483 > 45.684 > 10280341 67 18341320151009509216 10533779 1 18410004417271508212 10625338 131 18411131455829481272 10930396 42 16732986410366189005 11061554 47 18201435913847614568 11181472 205 18335140900483349898 11578821 258 18411698781521724628 12120059 9 13262392267720985659 12133447 93 18339936952554783908 12522641 68 18272652376974274478 12539765 74 18342179921641856342 13248334 5 18120372056710895994 13726171 33 18270405988755299091 14040222 383 18337105760882526818 14394314 77 18409453548639175341 15198563 99 15769506348345794122 15399244 5 18341603825156551514 15510800 12 7925633328301094512 1577012 14 18335700503312452274 15840311 113 18188777137465590326 16989713 51 17416957520796720527 16992752 21 18271239543229186887 16994733 274 18408884040860705762 17686467 74 18337107969223664827 19302320 297 17822298994485441540 20105231 36 12823297940030223863 20766409 102 18411702106395630253 21298829 104 18334580148904415916 21585482 111 18335420145713184100 23576562 1 16199566100191465416 24771293 8 18333170565700674180 3711267 37 18260554446064060732 3918712 181 18412261714854056288 44802255 64 17775568675429176775 4516262 110 18261104124320708151 5080951 261 15864365666350486579 54039377 194 9079113367613766120 5470011 282 14261348094734820392 5776283 40 18343018900278741544 5937810 71 18130514067147740921 6201320 82 18200891573201743640 6289498 60 18186517688331546476 636775 72 18409449193420329225 6673363 416 18201158845079490089 6698420 124 18040437690336086050 9980921 7 18259981566288643637 > 685.71 36.89 4.15 1.21 66.43 1.17 0.13 34.14 -2.69 -5 -0.09 0.76 0.26 -2.38 > 1472.131 > 378.7 > 2 5 10 $$$$