70928579 -OEChem-04232404113D 63 68 0 1 0 0 0 0 0999 V2000 6.3404 -3.0534 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 0.3377 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 -3.0612 -1.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1273 -1.7324 -0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 5.9062 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 -0.7544 -0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -0.0016 -2.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -0.8676 -0.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 2.5316 0.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 -0.9370 0.6668 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6184 -0.9274 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 0.2549 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 -0.6255 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -2.0351 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 0.7839 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 1.2971 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 0.2675 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -2.0534 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -1.2506 2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 -3.2780 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 1.5925 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 -1.9217 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 2.8984 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 3.3298 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 -0.2222 2.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 1.0511 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 3.7719 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 4.6270 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 5.0643 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 5.4915 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 0.3822 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 -0.1285 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0993 -1.3162 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8740 -1.9662 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6561 -3.3088 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8122 -1.2277 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3766 -3.9129 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5326 -1.8317 1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3148 -3.1743 2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -1.3415 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -0.7497 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 1.1572 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 -2.2542 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1188 -1.2412 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -3.9887 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 -3.7653 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 -0.3348 2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 -0.3703 4.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 0.8058 2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 0.3526 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 1.2235 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 3.4636 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 4.9883 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 6.4981 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 0.2023 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 5.4454 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 -2.0553 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6997 -0.5268 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9264 -3.8940 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9893 -0.1805 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2067 -4.9581 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2628 -1.2566 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8756 -3.6445 2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 50 1 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 56 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 32 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 16 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 17 42 1 0 0 0 0 19 25 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 3 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 59 1 0 0 0 0 36 38 2 0 0 0 0 36 60 1 0 0 0 0 37 39 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 M END > 70928579 > 1 > 1 9 5 10 11 16 6 12 2 8 3 4 7 18 17 19 21 20 13 15 14 > 49 1 -0.43 10 0.48 11 -0.14 12 0.08 13 0.44 14 -0.12 15 -0.14 16 0.34 17 -0.15 18 0.62 2 -0.68 20 0.42 21 0.03 22 0.66 24 0.31 26 -0.18 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.14 32 0.71 33 0.42 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 42 0.15 5 -0.53 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 59 0.15 6 -0.43 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.57 8 -0.47 9 -0.62 > 6.8 > 14 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 1 9 acceptor 5 8 12 13 15 16 rings 6 1 10 11 14 20 22 rings 6 23 24 27 28 29 30 rings 6 34 35 36 37 38 39 rings 6 8 11 12 14 17 18 rings 6 9 15 16 21 23 24 rings > 39 > 1 > 0 > 0 > 1 > 0 > 1 > 4 > 043A48C300000001 > 116.8288 > 71.299 > 10411042 1 18341325652229521669 12106331 60 18338505349037890254 12342043 65 18042121119988865109 12841400 136 18410011066360215711 13673619 4 18040433317900343335 13782708 43 17967807306421108399 13947930 73 18115306821189246707 14400156 188 18194413409867849503 15064981 194 18126577713185717300 15419008 47 18040996263432372151 15510800 12 18187651323115670035 15803439 3 12901544650693027769 16096371 109 17698710743259303105 16990366 60 18261386806209622707 19246450 95 17988370274447414095 19301679 30 18412549786404167589 19611394 137 18336266838037920747 21049683 271 18262804093740876468 21585482 310 18334012822021071903 21716022 299 18041575739908824517 21792965 184 18129118774191852800 21796203 349 18272096045295462887 21927370 108 18342181046373933713 22121540 332 11599465579972049195 22149856 69 18272655627825705706 2260408 40 17131845273979939271 23559900 14 17698144168622144696 23729398 52 18193282016709307380 2747138 104 18412819171185122490 3552219 110 17846506950045751328 4073 2 18053659171567003662 4461854 278 17988646323784347886 5104073 3 17841977907258595690 6695519 79 16843854548455762870 86090 222 17532092873110598483 9962374 69 18196925781569777087 999808 66 18335419076255868919 > 751.55 22.96 7.07 1.76 25.05 11.77 -0.69 -37.19 -10.83 4.84 -1.82 0.76 -0.92 3.62 > 1686.78 > 394.3 > 2 5 10 $$$$