46266408 -OEChem-03282413233D 61 64 0 0 0 0 0 0 0999 V2000 0.9794 1.4012 1.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 0.9306 -0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 -0.3492 0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8930 0.6478 -0.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -0.4440 0.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 -0.7444 -1.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 -0.4241 0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 -0.2795 1.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -1.5490 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.2753 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 1.2655 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 0.4741 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -1.6783 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 -0.2923 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 0.8968 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.5897 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 -2.5146 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 3.5451 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 -2.7666 -1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 1.8523 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 0.2046 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 3.1764 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -3.5936 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 -3.7209 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 4.9610 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 -0.9565 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0048 -0.0436 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9703 -2.4469 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0767 -0.6123 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 0.7576 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3277 -3.0691 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3833 -0.3802 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 0.9898 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6180 0.4210 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0609 1.4763 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 -1.2354 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 0.4581 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 2.8793 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -2.4688 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 -2.8728 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 1.6530 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 3.9123 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -4.3348 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 -1.0792 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -4.5592 -2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 5.1051 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 5.2338 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 5.6525 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -0.8705 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 -2.9444 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 -2.5913 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9078 -1.2385 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 1.2310 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 -2.6017 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2224 -4.1391 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9961 -2.9482 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2143 -0.8259 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6583 1.6213 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6988 2.4941 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6078 1.0265 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1365 1.5493 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 26 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 7 44 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 8 49 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 19 2 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 33 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 46266408 > 1 > 1 52 28 16 40 64 30 81 51 53 59 24 75 77 18 7 42 80 96 48 93 19 76 22 55 10 92 25 32 65 63 58 36 13 87 82 45 100 37 6 99 27 56 61 62 21 67 31 73 8 3 35 79 84 34 11 47 43 95 74 57 4 83 14 91 26 49 88 15 71 41 70 20 72 33 66 69 60 85 68 23 9 89 46 2 78 39 44 12 5 97 54 38 29 86 90 94 98 50 17 > 47 1 -0.57 10 0.36 11 0.09 12 0.63 13 0.18 14 0.36 15 0.12 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.57 27 0.12 28 0.06 29 -0.15 3 -0.57 30 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 49 0.37 5 -0.48 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.63 7 -0.55 8 -0.55 9 0.12 > 9 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 11 15 16 18 20 22 rings 6 27 29 30 32 33 34 rings 6 5 6 9 10 12 13 rings 6 9 13 17 19 23 24 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 02C1F82800000001 > 121.6583 > 60.927 > 11135926 11 18060707174366840427 11621639 307 17545885287839087772 11719270 70 18202283580649749495 11991303 11 18270401727937043375 12107183 9 18412261736312931930 12128747 34 17168700826106135210 13540713 5 18126277782659987934 13583140 156 18043547190548566346 13692114 37 17131819989106826879 13911987 19 18057902396970509017 13968360 50 18273215266444251015 14117953 113 18272660030610049230 14767858 380 17632865239514617737 15131766 46 17826802735261293980 15183329 4 16271934830909645801 16728300 4 17971741178568528474 19301679 30 17973998459177448818 19319366 153 17989488498567737175 20511986 3 18128816537902408976 20715895 44 18342745143099297996 20721686 124 18336826403589118711 21781055 127 17202509748473290210 21814621 53 17604157020561426849 23569917 315 17988653977405526086 249057 3 18341336673679585524 27425 322 18042404818793355282 2838139 119 18334290994320438725 6058803 2 17981032331133084574 6086070 43 17346037904107532274 6371009 1 18202005412618346841 > 676.88 22.5 4.55 1.52 36.74 1.32 0.14 6.21 -2.76 -9.14 2.56 0.94 -0.84 -1.11 > 1468.535 > 367.2 > 2 5 10 $$$$