3602050 -OEChem-05191320033D 70 73 0 0 0 0 0 0 0999 V2000 2.9085 -3.1425 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 4.5187 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 0.3887 0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 2.3238 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -2.1672 -2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -2.4191 2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -1.7677 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 -1.8894 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 -2.2734 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 -0.5038 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -0.8781 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 -1.0000 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -1.0274 -3.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -3.4341 -3.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -2.5156 -2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -1.8452 3.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 -2.0361 2.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -3.9739 2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 0.0606 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 1.7509 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 1.2854 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 -1.1649 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 2.4673 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 1.3079 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 -1.1239 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4363 0.0895 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 -2.4895 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 2.7480 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 2.8713 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9288 0.0900 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 3.4384 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 3.5615 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 3.8451 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 4.9048 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 -0.4816 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -0.6622 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -1.2662 -4.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -0.8749 -3.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.0776 -3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -3.2559 -3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -3.7182 -4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -4.2893 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -2.4992 -3.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -1.7840 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 -3.5262 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -2.2331 4.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 -0.7535 3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 -2.1407 3.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 -0.9562 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -2.2958 3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 -2.5432 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 -4.2845 3.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -4.3342 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -4.4964 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 -3.9671 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 2.2528 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 -2.0527 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -3.3129 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 -2.6561 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -2.5657 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 2.4367 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 2.6561 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3328 -0.0562 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3027 -0.7080 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3163 1.0344 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 3.6559 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 3.8471 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 5.6110 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 4.0331 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 5.4290 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 55 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 20 2 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 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 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 30 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 29 32 2 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 3602050 > 0.8 > 1 > 37 1 -0.53 10 -0.02 11 -0.15 12 -0.15 19 -0.15 2 -0.36 20 0.13 21 0.23 22 -0.14 23 0.05 24 -0.15 25 -0.15 26 -0.14 27 0.14 28 -0.15 29 -0.15 3 0.33 30 0.14 31 -0.15 32 -0.15 33 0.08 34 0.28 35 0.15 36 0.15 4 -0.57 5 0.14 55 0.45 56 0.15 57 0.15 6 0.14 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.14 8 -0.14 9 0.08 > 5 > 9 1 1 donor 1 2 acceptor 3 3 4 20 cation 4 5 13 14 15 hydrophobe 4 6 16 17 18 hydrophobe 5 3 4 19 20 21 rings 6 19 21 22 24 25 26 rings 6 23 28 29 31 32 33 rings 6 7 8 9 10 11 12 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0036F68200000001 > 157.4913 > 45.778 > 10169797 241 18261690259093396675 10305334 12 17899965321425878736 10369192 42 17273103888239947746 10721379 63 18336272253996929865 107951 10 17900544785328423636 11578080 2 17387106716457453189 11763715 3 17756710732531074506 12160290 23 17181951942839502785 12741549 16 17130144191773137530 12788726 201 17468770588889114265 13009979 54 17392762466747792419 133893 2 18048843490477572621 14022347 108 18051985723053586651 14415361 192 17822853062135018204 15297060 5 16183564525310522528 15324884 4 17413571862664354741 15420108 30 17842535599618151881 15664445 248 18269562649792541839 15815584 197 18115598187163754369 15927050 60 17974284623508639282 17980427 23 17913737687668320955 1813 80 18128257792521185319 19311894 1 16328495113143919823 19315092 285 16301456558963993194 20028762 73 17262447709290779943 20567600 347 18123192565463500637 20578428 11 18261111911549791033 20600515 1 17837196091944380937 21133665 82 18194404618613906052 23366157 5 18260264153419368049 23419403 2 17471348157461092499 23559900 14 18202565051853303839 238918 7 17617402987269959243 24204213 148 16626263542571010343 3298306 158 18056208100791111532 3383291 50 17915756464733157796 3411729 13 18338231669716972161 376196 1 18052820531193447929 38695281 34 17986114230151226829 57527293 21 17771592742735910203 57527585 103 17034511007310157022 59444896 2 17836329981665946566 621550 5 16842485527213067966 6823239 73 18129947754398339799 9841814 1 18337390448911207139 > 678 8.46 6.47 3.1 16.65 6.23 0.06 1.72 1.02 -10.16 -0.38 -4.51 -4.23 -0.32 > 1483.64 > 376 > 2 5 10 $$$$