71296126 -OEChem-04242420323D 75 76 0 1 0 0 0 0 0999 V2000 -6.9199 1.5047 0.2436 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3698 0.1930 0.8059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 3.0233 -2.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 2.3029 1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -0.7906 -0.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 0.3599 -2.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 0.0435 1.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 2.8929 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 1.8413 1.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9425 0.3375 0.8875 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4021 -0.6999 1.9144 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3363 2.3181 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 2.2973 -1.5117 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7568 -2.1630 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 2.6663 -1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 4.4186 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 2.2685 2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 -2.7014 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 -0.5904 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 0.8293 -1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -3.6757 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 0.1249 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1413 -4.1000 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 -1.6284 -0.8755 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0726 -2.8975 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -3.7585 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 -5.0027 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -0.8905 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -0.4985 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 -0.6397 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 0.0841 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 0.8258 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0935 0.7572 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 0.9479 2.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 2.4170 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 0.0781 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -0.5261 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 2.4100 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 -2.8231 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 -2.2228 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 3.2200 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 1.6119 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 3.0121 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 4.6597 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 4.8314 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 4.9441 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.8335 3.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 3.3571 2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 1.9850 2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 -3.2350 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -1.8893 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 -0.5935 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 0.3158 2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -1.4245 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 0.7212 -2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 0.2886 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 -3.2328 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -4.5732 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 0.6994 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 2.6608 -3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -1.9069 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -3.4992 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -2.6392 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -4.1477 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -4.4732 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -5.3654 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 -5.8808 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -0.2879 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 0.4227 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 -1.2987 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -0.9457 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8352 1.0007 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5991 2.0071 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6202 0.5609 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9701 0.4149 3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 59 1 0 0 0 0 3 13 1 0 0 0 0 3 60 1 0 0 0 0 4 12 2 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 31 1 0 0 0 0 7 33 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 31 32 2 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END > 71296126 > 0.8 > 5 30 37 18 32 9 23 2 39 36 26 13 27 21 40 6 19 22 38 29 14 33 7 15 34 3 24 16 25 31 28 20 35 11 1 10 17 4 12 8 > 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 > 4.4 > 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings > 34 > 5 > 0 > 2 > 0 > 0 > 1 > 4 > 043FE47E00000005 > 75.714 > 50.748 > 10319926 262 16732989696453721305 10674148 151 18269846462350164076 10928967 22 11747205918769533729 11765517 15 17058089884266002919 12156800 1 16625490302391956878 12422481 6 18041272206443641613 12539745 222 17174617144269889418 12661589 4 14564252574366449769 12677640 9 18127398175949583159 12786520 15 17970039284269873768 12838863 1 10375876260568890612 13075007 39 17749117673091865915 13947947 63 17557954455373003208 13965767 371 18193529333883835938 14114211 80 18340766057051837718 14295345 954 18050564042082733517 151778 21 18335418027539419532 15328829 1 17630579346340214943 15420108 30 18264766747691796566 15840311 113 17844247312312103595 19026451 147 9799422087422102308 21796203 349 17531515607725626776 23559900 14 18338248093545298791 245318 6 18343304782018088507 3493558 16 18056194675034119569 35225 105 17266379536790472086 394071 54 18337953390090343779 56638632 10 18198601376258742181 57527358 35 15624499533570724198 57527585 103 16967720872585499990 5951187 136 17346607403738731377 6700243 42 12037379011159263384 9896288 288 17614013201595654526 > 669.23 12.45 5.69 2.67 26 3.86 0.22 -6.4 8.41 -7.5 -2.47 -0.22 -1.33 -0.9 > 1341.998 > 397.2 > 2 5 10 $$$$