73707490 -OEChem-04252406153D 73 75 0 1 0 0 0 0 0999 V2000 5.4340 -3.8422 -0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -0.5685 1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 1.7732 -0.2648 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4254 0.6862 -0.4874 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2160 0.8927 0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6390 -0.5201 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -0.3273 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 2.8646 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 1.0752 -1.3625 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0320 1.6888 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 2.4506 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 3.2189 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 3.0619 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -0.0627 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 2.3172 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 1.2489 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 -0.5588 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 -1.7330 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -0.0475 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8275 -2.2359 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -0.4883 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 -1.8678 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 0.3051 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8286 -3.3651 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 -2.7090 1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -2.6250 -0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1010 -0.4151 0.6253 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3990 -1.7912 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1493 1.5743 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 0.4064 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 0.5177 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -0.5713 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -1.4603 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -1.2472 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -0.1779 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 2.5552 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 3.7892 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 1.3198 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 1.7228 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 3.1107 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 3.0718 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 4.2441 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 2.5719 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 3.2571 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 3.8237 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 -0.9041 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4694 0.2786 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 2.2247 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2603 2.4788 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 3.2301 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 1.9132 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 0.2564 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3777 -0.8917 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6562 -2.5671 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9773 -1.4301 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 -0.8300 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3666 -1.4019 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 -2.4737 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 -1.7778 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3409 -4.2368 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2974 -3.6825 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6233 -3.0356 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 -3.4638 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1897 -3.1534 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 -1.8784 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 -2.8813 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 0.1774 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1033 -2.3429 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 -1.6769 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 2.1292 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4105 2.0867 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 -4.3095 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 -1.0249 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 73707490 > 1 > 2 8 18 16 13 1 14 15 12 7 10 11 3 17 5 9 6 4 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 6 > 0 > 2 > 0 > 0 > 1 > 1 > 0464AFE200000002 > 99.6123 > 50.813 > 10076449 9 18270409407085068380 11646440 116 18131629006519466594 117089 54 18340778043641195391 12035758 1 17917426570617273471 12166972 35 18260267443359088076 12342043 65 18262796397802364417 12422481 6 16558483980519942613 13540713 4 18266157579047790093 1361 4 18334013878435255714 13673619 4 18334858368327428109 13782708 43 18260263062254549051 14211702 104 18410577249501202214 14251764 30 18411701010846277091 14767858 380 13190331396976353503 15324884 4 18047999091750644909 15352257 5 18333452071127719107 15510800 12 18336537300992518219 17492 89 18127974101505406782 18335252 98 18261675981988380252 19301679 30 18059587853611176775 21033648 29 11527945634478157806 21267235 1 18272934904216763884 21623969 137 18343586243561732414 21682296 61 18411420631445208951 22149856 69 18272942612891841163 2260408 40 16343156787129698047 23559900 14 18058428955455339952 24771750 20 17609223703376960404 2838139 119 9511468788432393505 3004659 81 18336821997326316612 314194 84 18201993352323448573 3178227 256 18271530900693010351 329604 57 18341891875190459484 3383291 50 18409724075559704034 437815 12 18409733997587519027 439807 62 18334575750630979951 4461854 278 17704353282419806590 46194498 28 17968089884603372540 465052 167 18342741853127852279 5104073 3 17630881608852921794 6009941 240 18336541604438875565 636775 8 18411709759995846550 8863177 126 18264768947131867619 999808 66 18409168822883339951 > 585.07 18.85 4.26 1.5 6.9 0.86 0.33 23.21 2.96 1.99 1.13 1.01 -0.26 2.92 > 1200.741 > 337.2 > 2 5 10 $$$$