46367539 -OEChem-04262403053D 60 63 0 0 0 0 0 0 0999 V2000 1.3984 1.6924 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.4858 -0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3279 -0.8548 1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 -0.0701 0.4771 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 0.5708 0.7881 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4386 -0.7753 -0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 -0.6713 0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -1.1401 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7699 0.1224 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 0.2909 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -1.2446 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 0.9273 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 0.7194 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 0.3054 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -1.5753 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 0.8621 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 -1.1013 2.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -2.3854 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 1.1487 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9863 0.4907 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -2.0846 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7349 2.1007 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -2.7364 -1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9043 0.6479 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0771 1.6642 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9513 2.4692 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -3.2379 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 2.4696 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -3.5651 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 1.4680 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 3.2898 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9228 2.7890 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 -1.3214 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 -2.7506 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -1.3367 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -0.5765 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 1.0728 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6748 -1.0401 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3784 -0.2370 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 -2.0045 3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0518 -2.3833 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 -3.2982 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 -2.4430 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -0.0565 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8776 -0.1187 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 -1.8816 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8904 2.7698 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 -2.9991 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0246 1.9521 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0243 3.3866 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 -3.8801 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 2.8730 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -4.4616 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 1.1604 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 4.3179 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 -1.2257 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 3.4288 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 -3.2428 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 -2.7720 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 -3.2911 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 2 0 0 0 0 3 33 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 24 1 0 0 0 0 7 33 1 0 0 0 0 7 56 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 23 2 0 0 0 0 17 38 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 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 28 2 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 29 1 0 0 0 0 23 48 1 0 0 0 0 24 30 2 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 46367539 > 1 > 1 19 127 103 101 106 102 33 125 130 10 67 61 115 124 36 54 94 119 5 81 23 111 50 51 107 126 29 60 53 64 89 116 122 108 26 9 128 38 14 83 88 104 109 114 35 56 28 55 22 18 112 93 71 99 12 87 13 47 85 75 118 100 11 78 113 45 7 25 76 131 92 49 24 32 62 65 4 121 40 52 15 44 41 3 16 84 6 42 34 86 31 68 17 43 2 90 77 37 72 79 58 80 74 20 98 129 91 110 73 39 105 27 95 30 21 123 63 66 117 8 82 59 120 48 70 97 96 46 69 57 > 46 1 -0.57 10 0.36 11 0.12 12 0.12 13 0.63 14 0.36 15 0.18 16 0.57 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.57 34 0.06 4 -0.48 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 6 -0.63 7 -0.55 8 0.14 9 -0.14 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 donor 3 8 17 18 hydrophobe 6 11 15 21 23 27 29 rings 6 19 24 28 30 31 32 rings 6 4 6 11 13 14 15 rings 6 9 12 20 22 25 26 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 02C3833300000001 > 119.3419 > 55.851 > 10835480 77 18338516340650647517 11135926 11 17988932141647285067 11488393 25 18198917919975948355 11578080 2 17700961404974966672 11719270 70 18201152165835925014 11991303 11 18271243936331637543 12107183 9 18410846634899244674 12128747 34 16879623778967340064 12422481 6 18334010605395389247 12977781 61 17969247601517512227 13383668 362 18268413794261130834 13782708 43 18040720242325545034 13911987 19 18202010961969534329 14068700 675 13479408431357061735 14117953 113 18271807874902295302 15131766 46 17752774799581101268 15183329 4 16630809923924873749 15849732 13 18339636755546188042 16728300 4 17682378279696589082 19315958 150 17988915666764862554 19319366 153 17917425389454015799 19611394 137 17968671544093406305 21781055 127 17202786829846111042 21792964 463 17679315310467872260 22149856 69 17560260062879733403 23559900 14 18194406585365360687 23569917 315 18059861631991487926 249057 3 18341894100479131028 3178227 256 18201165429053313417 4073 2 17603310370753806689 4144715 1 17822866375752439593 6371009 1 18201434740572417344 77296 10 17894915118037038699 > 662.17 20.31 3.9 1.53 8.38 1.18 0.18 -6.23 5.67 -2.32 -1.82 0.78 1.01 0.31 > 1438.404 > 357.6 > 2 5 10 $$$$