56846647 -OEChem-04252410063D 84 88 0 1 0 0 0 0 0999 V2000 3.9164 0.2321 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 2.7291 -2.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -0.9975 0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8778 4.7204 -2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 -3.7470 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 -1.8317 -1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 -2.3720 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 3.1170 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 -1.8073 1.2285 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 -0.2238 0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 1.9648 1.4744 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4911 0.4591 1.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5771 2.8565 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 -0.4271 1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 4.2494 -0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4124 2.2581 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 2.4139 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0535 -1.5128 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 1.1892 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 0.1329 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3751 -0.2597 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2676 -1.0256 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 3.7953 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 5.3271 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7126 0.8058 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6465 0.3359 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 -2.0145 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 1.0690 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9589 -1.0476 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -0.1030 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3488 -0.0889 2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -1.7335 -2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 -2.5547 2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0362 2.0526 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8877 0.9972 -2.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -1.1591 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -2.4231 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 1.1675 3.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3613 -1.0668 -3.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0164 2.2276 2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7432 0.2850 -3.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -1.3030 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -4.4262 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 -5.8462 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -6.4143 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 2.2413 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 0.1597 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 2.4070 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 3.8321 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2767 -0.3093 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -0.1524 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 4.6805 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 1.7592 3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 3.3313 2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 1.9343 3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7972 -2.2838 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 2.8186 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 3.7228 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 5.0580 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 6.2454 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 5.5718 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -2.2591 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 -2.9143 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 1.8859 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 -1.8851 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0866 -0.9045 3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 -2.7771 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -2.5869 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 -3.5769 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -2.0329 2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2996 2.8816 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1811 2.0414 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -2.0975 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6654 1.3292 4.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 -1.5983 -4.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2667 3.1971 2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9271 0.7832 -4.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3872 4.3945 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 0.5815 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 -3.9170 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 -4.4035 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -6.4468 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 -7.4531 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -5.8595 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 17 2 0 0 0 0 3 27 1 0 0 0 0 3 42 1 0 0 0 0 4 23 1 0 0 0 0 4 78 1 0 0 0 0 5 37 1 0 0 0 0 5 43 1 0 0 0 0 6 37 2 0 0 0 0 7 42 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 9 37 1 0 0 0 0 10 30 1 0 0 0 0 10 42 1 0 0 0 0 10 79 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 21 31 2 0 0 0 0 22 26 1 0 0 0 0 22 32 2 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 34 2 0 0 0 0 26 35 2 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 36 2 0 0 0 0 29 65 1 0 0 0 0 30 36 1 0 0 0 0 31 38 1 0 0 0 0 31 66 1 0 0 0 0 32 39 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 40 1 0 0 0 0 34 71 1 0 0 0 0 35 41 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 41 2 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 43 44 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 45 2 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 M END > 56846647 > 1.4 > 1 22 28 14 36 31 27 8 21 30 7 23 10 18 15 25 11 35 26 33 19 13 34 17 24 29 9 12 20 32 6 16 4 5 3 2 > 56 1 -0.36 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.54 18 0.29 19 0.09 2 -0.57 20 0.08 21 -0.14 22 -0.14 23 0.28 27 0.28 28 -0.15 29 -0.15 3 -0.43 30 0.12 31 -0.15 32 -0.15 33 0.3 34 -0.15 35 -0.15 36 -0.15 37 0.78 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 0.78 43 0.42 44 -0.29 45 -0.3 5 -0.43 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.37 8 -0.66 82 0.15 83 0.15 84 0.15 9 -0.66 > 14.2 > 12 1 1 acceptor 1 10 donor 1 2 acceptor 1 4 acceptor 1 4 donor 1 45 hydrophobe 1 6 acceptor 1 7 acceptor 5 18 21 22 25 26 rings 6 19 20 28 29 30 36 rings 6 21 25 31 34 38 40 rings 6 22 26 32 35 39 41 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0363693700000001 > 143.9463 > 61.062 > 10319926 262 15502367942525914857 10554248 39 18410852179184630669 11331351 85 18056481638440840513 13782708 43 17167856465890507099 14118638 360 18119532283039453743 14856354 85 13984662534782542955 15183329 4 18334295349359585583 21223535 225 18264487279118959793 21814621 53 16226033523180057361 23081809 10 18059575819376336553 249057 25 18202275936150956933 25223398 141 15504029252232873414 394071 54 18408317800677681138 4144715 1 17531810293910034867 4169191 19 18189334735473367045 57816373 69 17629768877084876094 > 870.05 24.43 7 3.02 34.51 4.52 -0.21 0.12 1.35 -20.17 -4.46 4.14 -1.24 -2.98 > 1871.456 > 477 > 2 5 10 $$$$