56846648 -OEChem-04262423363D 94 96 0 1 0 0 0 0 0999 V2000 7.5956 -4.6365 0.2476 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -2.9950 -0.6378 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 3.3642 -1.3043 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 3.5026 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 0.2760 0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 3.4276 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -1.9664 -1.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -4.2176 -0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 -2.3938 -0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 3.0080 1.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -2.2897 0.8845 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.6966 -0.0765 -0.1969 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8537 -0.8976 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7869 2.8032 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 1.2745 2.1474 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0423 4.2701 0.9658 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5438 2.2033 2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 -0.0384 1.3915 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8312 4.3096 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 5.0369 -2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 2.1379 -2.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 3.8279 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 1.4309 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8136 2.6737 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -0.9040 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 0.9876 3.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 5.4366 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 2.6841 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 1.3495 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 0.1843 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 1.2647 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 -3.1573 2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 -1.0672 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3066 0.0128 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -1.1502 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -3.4578 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -2.5581 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -4.7222 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -2.9225 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 -5.0866 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4981 -1.2337 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 -4.1868 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9070 -1.8833 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1690 -1.3743 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1781 -2.2506 -1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 1.8013 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 4.3485 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 1.6192 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 2.9063 3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -0.6075 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 3.9935 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 5.3469 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 5.3672 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 4.9811 -2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 5.7956 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 2.0823 -3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 2.4435 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 1.1378 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.4957 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 3.9613 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4891 4.8124 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 1.0926 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 1.4699 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 0.6615 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 2.3485 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 3.6250 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 1.9326 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 -0.9060 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -0.5017 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 0.4860 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 1.9203 4.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 0.3649 4.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 5.5502 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 6.3768 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 5.3339 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2937 2.1700 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.1531 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -2.7321 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -3.2407 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -1.9779 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 -2.1512 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 0.8105 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 -1.5734 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -5.4367 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 -2.2113 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 -6.0747 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1033 0.0839 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5704 -2.7854 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5463 -0.4663 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9686 -1.1299 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9612 -2.1296 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4990 -1.3761 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2765 -2.6475 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9610 -3.0128 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 28 2 0 0 0 0 9 41 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 25 1 0 0 0 0 11 32 1 0 0 0 0 12 34 1 0 0 0 0 12 41 1 0 0 0 0 12 82 1 0 0 0 0 13 41 1 0 0 0 0 13 43 1 0 0 0 0 13 87 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 35 2 0 0 0 0 33 80 1 0 0 0 0 34 35 1 0 0 0 0 35 81 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 83 1 0 0 0 0 38 40 2 0 0 0 0 38 84 1 0 0 0 0 39 42 2 0 0 0 0 39 85 1 0 0 0 0 40 42 1 0 0 0 0 40 86 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 M END > 56846648 > 1.4 > 1 41 18 23 48 50 47 21 20 27 8 52 25 45 42 4 37 14 32 19 33 39 5 16 10 28 34 12 13 40 17 30 51 36 35 7 11 49 46 9 15 24 26 31 29 6 38 44 43 2 3 22 > 46 1 -0.18 10 -0.66 11 -0.85 12 -0.55 13 -0.73 14 -0.08 16 0.3 17 0.3 18 0.28 19 0.28 2 1.45 20 -0.08 21 -0.08 25 0.36 28 0.54 29 0.09 3 0.54 30 0.08 31 -0.15 32 0.36 33 -0.15 34 0.12 35 -0.15 36 -0.01 37 -0.15 38 -0.15 39 -0.15 4 -0.58 40 -0.15 41 0.69 42 0.18 43 0.3 5 -0.36 6 -0.57 7 -0.65 76 0.15 8 -0.65 80 0.15 81 0.15 82 0.37 83 0.15 84 0.15 85 0.15 86 0.15 87 0.37 9 -0.57 > 14 > 11 1 12 donor 1 13 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 43 44 45 hydrophobe 4 14 22 23 24 hydrophobe 6 29 30 31 33 34 35 rings 6 36 37 38 39 40 42 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0363693800000001 > 115.8199 > 55.889 > 10290309 65 17758985975088676476 10319688 140 18411136974429614567 11488393 25 18336282222177654883 12522641 126 18409167731260124463 12522641 33 18264211477271658812 13560911 43 18337389323440560178 1361 2 18337959008044775460 14068700 675 18338801096022159518 15484559 13 18268995473659619989 15538507 32 18410296921286443695 15664458 79 18340209691251879633 15890870 6 18193001641570648900 15968369 26 18120919862075887619 19315092 285 18130230355305666280 20771845 171 18334576892628011607 21049683 271 18272930505342539090 21344244 246 18408325484484585452 21716022 299 18410862044313572381 21792938 131 18411139139035174552 22311459 1 18267302213506674849 22899556 105 18341062834859224700 24180151 248 18113894979687029125 255183 451 18341608192700824283 3504750 166 17180521478607990058 354706 35 18119831320459373852 4046055 25 18194403281860374367 45266715 3 18268163101204572500 6700243 42 17555758520209330390 > 894.87 19.61 9.07 2 52.81 0.27 -0.87 -23.41 8.17 -17.25 1.03 -0.99 1.39 -3.4 > 1806.867 > 529.6 > 2 5 10 $$$$