6437066 -OEChem-12061804023D 87 92 0 1 0 0 0 0 0999 V2000 -1.9176 3.4208 1.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 2.0306 1.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -1.2924 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.2129 1.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.6673 -3.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -1.2137 -0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 -2.9045 -2.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6821 -2.3840 1.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8616 -1.1936 1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 1.0626 -1.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8961 1.7112 -0.0332 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9426 2.0506 -0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0956 0.8086 -1.1938 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3660 1.9914 0.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2206 3.0009 0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2743 2.7975 0.5395 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2998 -0.2710 -1.4578 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1274 0.6516 0.1789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1240 1.5587 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 2.6659 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 -0.0946 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 1.2001 1.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7743 1.9166 -2.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 0.1239 -2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 3.0749 -1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 3.0200 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 1.5231 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 1.4736 2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 1.2260 1.3583 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9552 -0.6665 -2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 1.8388 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -0.1596 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -2.5706 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7399 -1.0890 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -0.5961 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 -1.2845 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 -3.5192 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 -1.9278 2.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 -1.9565 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -1.3817 -2.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -2.9516 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -4.8255 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -5.9846 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 0.9827 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.0674 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 3.7828 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 3.7759 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 -0.6111 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 0.8692 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 1.9400 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 3.3508 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -1.0838 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 0.4398 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 0.1571 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 1.5968 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 1.8274 -2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 2.9791 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 0.8374 -3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -0.6051 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 3.5930 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 3.8538 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 2.6379 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 3.9563 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 3.2802 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 2.6446 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 0.8690 3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 2.5225 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 1.9422 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 2.8029 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 1.8818 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 1.0769 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7595 0.0027 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -1.4782 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -2.8189 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 -1.3553 3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 -2.2214 3.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -2.7234 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 -1.0451 -3.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 -2.4520 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 -1.1912 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -3.7095 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -2.3216 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -2.3382 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -5.1277 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -6.5576 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 -6.6456 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -5.7069 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 30 1 0 0 0 0 5 40 1 0 0 0 0 6 30 2 0 0 0 0 7 33 2 0 0 0 0 8 36 1 0 0 0 0 8 39 1 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 24 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 27 2 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 28 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 32 1 0 0 0 0 29 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 41 1 0 0 0 0 37 42 2 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 42 43 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 M END > 6437066 > 1.2 > 1 > 38 1 -0.56 12 0.14 15 0.28 16 0.28 17 0.28 18 0.28 19 -0.28 2 -0.56 20 0.28 22 0.42 24 0.06 27 -0.28 29 0.32 3 -0.43 30 0.66 31 0.14 32 -0.18 33 0.71 34 0.66 35 -0.15 36 -0.01 37 -0.12 38 0.06 39 -0.01 4 -0.43 40 0.28 41 0.14 42 -0.29 43 0.14 5 -0.43 6 -0.57 7 -0.57 72 0.15 73 0.15 77 0.15 8 -0.28 84 0.15 9 -0.57 > 10.8 > 14 1 1 acceptor 1 2 acceptor 1 41 hydrophobe 1 43 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 11 14 15 20 rings 5 19 22 27 28 29 rings 5 2 12 16 19 22 rings 5 8 32 35 36 39 rings 6 10 11 12 13 15 16 rings 6 10 11 14 17 18 21 rings > 43 > 11 > 0 > 1 > 0 > 0 > 1 > 1 > 006238CA00000001 > 153.6971 > 71.761 > 10305334 12 17841127988548853318 11421498 54 17327459628069167516 12156800 1 18046940141065407746 12422481 6 17703219595425232752 12633257 1 18131349756008715515 131258 38 17252325587802179147 13140716 1 17697046099570721077 13726171 33 17916599777114311880 13947930 73 18191042277105182667 16728300 4 18260824870110985459 20587220 46 13919695922970246377 20764821 26 18337950215788050758 21033648 29 17845382063439973185 23559900 14 17916596319406805628 3493558 16 11524024561201502448 35225 105 18335145344761534889 392239 28 18343023285587614499 469060 322 16298383522500900802 563151 74 15841558470152806766 57527452 28 18041545958831608119 57527585 103 18197218259740821855 9896288 288 18057326072072320449 > 832.1 10.39 5.49 2.82 5.94 6.75 0.84 2.58 -5.19 -3.63 -0.45 1.04 0.23 -0.12 > 1805.57 > 455.7 > 2 5 10 $$$$