44143082 -OEChem-05062402393D 51 53 0 1 0 0 0 0 0999 V2000 -3.6299 -3.7130 -1.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 2.3807 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -2.5389 0.4506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 2.5519 -0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 0.1513 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 1.0971 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 2.7943 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 1.2305 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 0.0803 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 -1.2660 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -0.1317 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 -1.1641 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 3.2129 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -2.7249 0.5341 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9820 3.4676 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 3.7047 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7191 -1.0034 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 -2.6612 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8358 -4.0672 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 -0.6040 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -0.5141 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 -0.3235 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1514 -0.1435 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2127 0.0471 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8536 0.1372 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 1.8979 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 -0.1646 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -2.0826 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 4.2858 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 -1.9727 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -3.3464 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 4.4066 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0535 3.6944 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 2.8133 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 4.6529 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 3.2201 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 3.9363 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 1.0740 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -1.6966 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -1.5557 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 -2.7925 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -1.7162 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 -4.9012 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9129 -4.2553 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 -4.0851 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -0.7282 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 -0.3880 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 -3.6528 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 -0.0729 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 0.2660 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8993 0.4261 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 44143082 > 0.8 > 1 102 85 80 90 30 44 36 39 18 105 20 111 98 86 46 109 34 5 83 33 37 26 28 81 47 68 70 77 14 84 89 17 3 23 43 73 29 10 96 99 62 67 6 51 93 13 48 7 92 41 12 50 24 54 66 60 106 27 19 25 64 63 97 40 56 103 69 61 45 42 87 95 104 55 71 76 16 31 53 78 8 59 38 88 9 11 74 22 49 108 21 107 75 72 32 57 2 79 52 58 100 110 35 94 101 65 82 91 15 4 > 33 1 -0.68 10 0.1 11 -0.15 12 -0.15 13 0.04 14 0.37 17 0.51 18 0.28 2 0.05 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 0.15 28 0.15 29 0.15 3 -0.87 31 0.4 38 0.4 4 -0.57 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.87 50 0.15 51 0.15 6 -0.15 7 0.26 8 0.23 9 0.1 > 7 > 11 1 1 acceptor 1 1 donor 1 3 cation 1 3 donor 1 5 cation 1 5 donor 3 2 4 13 cation 3 7 15 16 hydrophobe 5 2 4 6 8 13 rings 6 20 21 22 23 24 25 rings 6 6 8 9 10 11 12 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02A191EA00000001 > 68.117 > 55.93 > 10319926 262 18268128917765397106 10411042 1 18192998346977336979 11056379 131 18410863161448076998 11101153 10 18191873538208400460 11265709 11 18337674246911681067 11445158 3 15504098585937547599 12390115 104 18127422154572493129 12616971 3 17095528358096774188 12788726 201 18261385676232550611 13052359 8 18335137540827193161 13140716 1 18267029534643462251 13540713 5 18115326582032770852 13757389 114 18265910072065285388 13782708 43 17989211452214238702 13911987 19 18045772400110004773 14508225 48 18337944722888324349 14556957 393 18188780568463712390 14790565 3 17836088862039107345 15042514 8 18408610240536748601 15131766 46 15360554078814269238 1577012 14 17968101903018429876 15927050 60 18195809566218074411 16087824 20 18410009898456360269 16992727 255 18042666357259963509 17539 30 18411693314301715087 17686467 74 18263078993955632056 19427546 20 18334018302182531380 20101258 96 18336837497251293385 21236236 1 18411698768398445355 2132832 1 18115029731099027340 21424621 283 17913779310160107009 22224240 67 18197224642447676921 23557571 272 18271536320725090110 23559900 14 18339352071733437944 23929065 36 18268407148870654473 25147074 1 17969238852916529748 255183 313 18267881510036767753 255183 451 17908425002461141087 283562 15 18408601487177842787 314173 85 18341335607810823682 4409770 3 18334573534712737111 5104073 3 18338791231336596194 5171179 24 18128245882013001817 53917941 68 18263349305658141405 5486654 2 18267022756737500837 5758199 1 18126853690609421369 58779409 54 18410285909269033613 5969126 39 18270391806050587790 59755656 520 18265614269150852324 > 488.69 13.86 5.08 1.18 27.21 0.46 0.16 1.71 0.76 -13.59 -0.01 0.08 0.27 -0.06 > 1039.77 > 275.4 > 2 5 10 $$$$