51743379 -OEChem-05132409053D 76 78 0 1 0 0 0 0 0999 V2000 -1.4029 -1.6263 -1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 -1.9704 -1.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 2.7285 -1.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5396 -1.1022 0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -0.6420 -1.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 -1.7263 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 -2.2711 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -0.7567 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0541 -1.1599 1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2629 0.3521 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 -0.2149 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -0.4190 -0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4380 -1.1045 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -2.8217 0.1619 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7183 -1.7841 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -2.4518 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 1.0509 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -4.2563 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 0.4244 -1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 -1.8790 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 1.7283 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 1.7310 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 -1.5030 2.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -4.6602 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.4565 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 3.0858 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 3.0884 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 3.7657 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 1.0213 2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 -0.9000 2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 1.3960 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 5.2168 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 2.7156 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 3.4884 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -2.5726 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -2.9226 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 -2.8909 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1674 -0.3073 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5474 -1.3186 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6168 -1.6051 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 -0.5905 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 1.0168 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9678 0.9651 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2876 0.6052 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 -0.7531 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -0.6101 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -0.9081 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 -2.8525 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -1.7309 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -3.3371 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 -4.9621 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -4.3538 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -0.0376 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 0.8340 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -0.9821 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 -2.6148 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 1.2470 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -2.3925 3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -0.7825 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -4.5603 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -5.7070 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -4.0582 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 3.6182 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 3.6068 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 0.2954 2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 0.5338 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 1.7217 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -1.6062 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -0.6432 3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 0.0126 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 0.5193 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 5.3459 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 5.7319 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 5.7090 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 3.0606 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 4.5384 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 46 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 47 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 25 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 22 27 2 0 0 0 0 22 57 1 0 0 0 0 23 30 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 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 31 2 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 2 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 51743379 > 1.2 > 1 30 27 21 20 4 23 35 6 33 9 34 17 26 13 38 29 7 16 14 37 32 22 11 36 12 24 3 28 15 8 2 31 5 10 19 25 18 > 30 1 -0.57 12 0.5 13 0.57 14 0.06 15 0.57 17 -0.14 19 0.48 2 -0.57 21 -0.14 22 -0.15 25 -0.04 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.28 31 -0.15 32 0.14 33 -0.15 34 -0.01 4 -0.73 46 0.37 5 -0.66 57 0.15 6 0.3 63 0.15 64 0.15 71 0.15 75 0.15 76 0.15 > 14.2 > 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 donor 5 14 16 18 20 23 hydrophobe 5 3 25 31 33 34 rings 6 17 21 22 26 27 28 rings 6 6 7 8 9 10 11 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03158A9300000001 > 67.4246 > 50.747 > 10006869 2 18413674608401274253 10305334 12 17190342801708601312 11135609 12 18261670355924588433 11578080 2 17630885993392253363 12422481 6 18341316847403698288 12788726 201 18192725449002648691 13140716 1 18337120071576887414 133893 2 17096387076414232622 13636023 51 17459173227074431551 14020679 6 17400081262956024600 140371 6 18265610992307336439 14178342 30 18121493553789897850 14790565 3 18123201365994460589 1601671 61 18128833008738134989 20691752 17 17837758285693291020 21033648 29 16917078788965949331 21421861 104 18335710424675875945 23559900 14 18338524032045576719 4058900 60 17753912793240025788 460360 51 18339085891583661441 5104073 3 18114195155146122419 6086070 43 18199456835729426037 70251023 43 18125472776259417919 > 672.13 9.23 6.08 2.2 9.26 2.45 -0.76 -4.46 -4.78 -2.36 0.6 -1.99 -0.73 -1.24 > 1393.953 > 381.6 > 2 5 10 $$$$