24210117 -OEChem-04262412403D 76 80 0 1 0 0 0 0 0999 V2000 2.8539 4.2558 -0.5901 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 0.4805 1.2385 S 0 3 2 0 0 0 0 0 0 0 0 0 -5.5517 -3.4155 -0.3221 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -0.3410 -4.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 5.1312 -0.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -0.1270 2.5569 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.1730 1.3525 0.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 1.6071 0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 1.6690 2.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 2.9656 1.5745 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 3.5451 1.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7968 -0.7577 0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1445 -1.3866 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 -4.8943 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 -3.3583 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 -5.3967 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1079 -5.3667 2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 -5.5805 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 -2.7144 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -2.6088 2.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.5715 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -1.3210 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -1.2154 2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 0.8696 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 1.1163 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 2.9076 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 1.4060 -2.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 0.3368 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 0.9163 -3.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -0.1529 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 0.1368 -3.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 5.1355 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6199 1.3797 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 4.6185 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 2.8162 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 1.0401 2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 2.4376 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 1.7583 2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 3.1559 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -1.5798 -4.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 -1.7437 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 -2.2930 -5.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2358 -3.7025 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9204 -2.5109 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 -5.0523 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -5.0462 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -6.4922 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -6.4611 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 -5.0005 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -5.0158 3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 -6.6724 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -5.3296 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 -5.3083 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -3.2474 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -3.0848 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -0.8397 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -0.6456 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 1.9930 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 0.1170 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 1.1410 -4.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -0.7290 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 5.0396 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 6.2016 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 3.2327 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 0.2153 2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 2.7141 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 1.4815 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 3.9596 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -2.2431 -3.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -1.3821 -4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 -1.1688 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -3.2447 -5.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 -2.4856 -6.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 -1.6730 -6.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6318 -4.6950 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9954 -2.4062 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 32 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 41 1 0 0 0 0 3 43 1 0 0 0 0 4 31 1 0 0 0 0 4 40 1 0 0 0 0 5 34 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 24 2 0 0 0 0 10 26 2 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 64 1 0 0 0 0 12 41 1 0 0 0 0 12 71 1 0 0 0 0 13 41 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 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 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 20 23 2 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 37 39 2 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 40 42 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 43 44 2 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 M CHG 2 2 1 6 -1 M END > 24210117 > 1.2 > 1 35 24 58 29 36 2 34 26 44 48 50 28 32 11 25 47 22 10 13 45 37 27 20 46 57 14 39 51 56 18 49 43 38 6 30 40 16 53 19 41 55 4 12 52 42 5 15 8 9 7 31 17 23 54 33 3 21 > 56 1 -0.29 10 -0.34 11 -0.55 12 -0.7 13 -0.57 14 0.14 15 -0.14 19 -0.15 2 1.45 20 -0.15 21 0.05 22 -0.15 23 -0.15 24 0.13 25 -0.02 26 0.24 27 -0.15 28 -0.15 29 -0.15 3 -0.08 30 -0.15 31 0.08 32 0.29 33 -0.01 34 0.57 35 0.12 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 0.28 41 0.52 43 -0.11 44 0.08 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.65 71 0.42 75 0.15 76 0.15 8 0.33 9 -0.34 > 13 > 15 1 11 donor 1 12 donor 1 13 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 12 13 41 cation 3 8 10 26 cation 3 8 9 24 cation 4 14 16 17 18 hydrophobe 5 3 13 41 43 44 rings 5 8 9 10 24 26 rings 6 15 19 20 21 22 23 rings 6 25 27 28 29 30 31 rings 6 33 35 36 37 38 39 rings > 44 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 01716AC500000001 > 125.0974 > 78.626 > 10928967 22 18195270869775779449 11763715 3 18263376801658942505 131258 38 18262790775204910098 14674994 50 17030218277112135692 15219648 60 18200048346567065542 15274700 21 17042611912452649302 15467298 65 18197492038590071787 19319366 153 18125147492552386689 25222932 49 18341051920841397097 5081480 168 15358850815028012677 6677587 24 16590571225673782789 > 863.68 14.46 8.74 4.33 35.66 3.73 -8.97 16 5.3 -8.07 4.14 -2.71 2.72 -4.55 > 1823.55 > 487.6 > 2 5 10 $$$$