54604704 -OEChem-04232412243D 61 64 0 0 0 0 0 0 0999 V2000 3.1690 1.4985 -0.1867 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9567 2.0326 0.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 -0.3849 0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -0.8867 0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 -0.7283 -0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7111 -0.1359 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9965 -0.7277 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9124 0.6937 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7833 -1.5783 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6620 1.2876 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0845 -2.0820 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 2.1165 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 2.2892 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 1.3599 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 -0.0625 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -2.3166 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 2.3809 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -0.2257 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7804 2.2417 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 2.0775 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 2.3280 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 2.1638 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -2.8867 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -3.1340 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -4.2739 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -4.5213 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 0.1871 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 -5.0912 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 0.7961 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 0.4854 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2668 1.7035 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1566 1.3924 -1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7349 2.0015 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9682 0.4897 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0816 -0.9518 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 -1.3392 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6323 0.0914 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6282 0.0750 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5346 1.5021 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0093 -0.9867 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1754 -2.4323 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0580 0.4576 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9395 1.9542 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6309 -2.6898 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7281 -1.2479 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8924 -2.7001 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 3.4007 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 2.2724 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 2.0089 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 2.4253 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 2.1384 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -2.2919 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -2.7429 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1238 -4.7182 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -5.1586 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 -6.1714 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8656 0.5682 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 0.0143 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 2.1772 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5214 1.6242 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5498 2.7078 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 54604704 > 1 > 1 23 13 15 10 22 3 16 24 9 4 18 12 19 8 17 2 20 26 6 7 11 5 21 27 25 14 > 43 1 -0.24 10 0.28 12 0.08 13 0.03 14 0.12 15 0.62 16 0.12 17 -0.18 18 0.65 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.24 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 > 9.4 > 8 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 4 6 7 8 9 hydrophobe 5 1 4 14 15 18 rings 6 12 13 19 20 21 22 rings 6 16 23 24 25 26 28 rings 6 27 29 30 31 32 33 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 034133A000000001 > 107.0379 > 40.598 > 10050765 1 17977666411711686289 11136131 41 18187643544777170010 11443803 9 18261107505050353120 11497681 19 18340206280867660599 11719270 70 18335138657671846448 12144603 126 18201165365431131345 12202916 173 17676205775240570153 1361 4 18339360761216830831 13692114 37 18338230574405009034 13911987 19 18262819405874279780 14068700 686 18188776016215862788 15150948 74 18334010618918899951 15347591 1 18194682562694397989 15475509 35 18202272625042460449 16067689 302 18412266121807142935 18365409 1 18268432502368941430 19319366 153 18341045212829987502 19841028 212 18338514120089122011 20105231 36 17418099818682314389 21197605 99 18412260601766553290 22149856 69 18267594515468289353 23559900 14 17542779816499192440 23569917 315 18269275669501733742 23729417 116 17327185347822178046 24893989 43 17916868057977532383 25222932 49 18341892948778965367 4073 2 18262810557982856057 57634706 280 18059282254378203928 58902169 19 11314322684507138425 6004065 56 18334860536590528716 6057620 51 18412549803611008273 6673363 416 16969710989614262254 > 661.27 26.67 5.3 1.17 66.14 8.7 0 1.17 -9.2 -2.94 1.03 -0.37 -0.36 -1.94 > 1408.443 > 367.4 > 2 5 10 $$$$