71219186 -OEChem-04192416283D 71 73 0 1 0 0 0 0 0999 V2000 7.0631 -1.0777 -1.8096 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9418 1.9613 -0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 -2.9153 -1.2937 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2185 -2.6886 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 -0.9520 0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -1.6927 -1.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -0.4427 0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 -0.1783 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2322 -1.3314 0.4874 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6861 1.1211 -0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8235 -0.1451 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 0.7820 -0.5103 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6659 -0.3390 0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7511 -1.5605 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 -2.6523 0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2316 2.2479 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -1.0064 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1198 -0.7177 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 2.6563 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -2.7769 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 3.2135 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -1.7658 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 3.5279 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 0.2077 0.3816 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0873 2.7035 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 1.3421 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 4.8656 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -0.1249 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 -0.5111 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 -0.0526 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 -0.3653 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 -0.8463 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8684 -0.5214 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 0.0352 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 1.5103 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -0.4506 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 0.1217 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 0.4953 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 0.0005 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 -3.4951 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 3.1442 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 1.9357 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 -0.7293 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -1.8695 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 -0.1753 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4678 -1.5061 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7865 0.1417 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2273 -1.0883 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 3.4225 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 1.8094 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -2.7338 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -3.7604 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 2.2156 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 2.5165 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 4.1258 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 -2.9559 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 0.4946 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 3.0278 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 1.2820 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 1.2251 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 4.9272 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 5.0494 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 5.6713 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 0.3618 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -1.2793 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -0.9464 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 0.2093 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 -1.0686 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 0.0298 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 -0.6283 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2610 1.0598 1.9511 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 12 1 0 0 0 0 2 53 1 0 0 0 0 3 15 1 0 0 0 0 3 56 1 0 0 0 0 4 14 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 33 1 0 0 0 0 7 34 1 0 0 0 0 8 31 1 0 0 0 0 8 33 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 32 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > 71219186 > 0.8 > 1 18 46 39 29 40 8 38 44 41 49 43 47 25 26 24 37 50 7 48 20 32 27 2 9 23 31 5 30 3 22 6 45 36 19 17 11 33 21 28 4 15 12 42 35 16 14 10 13 34 > 33 1 -0.08 12 0.28 13 0.06 14 0.45 15 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 -0.29 26 0.14 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.44 34 0.28 4 -0.57 5 -0.43 53 0.4 56 0.4 58 0.15 6 -0.57 67 0.15 68 0.15 7 -0.34 8 -0.57 9 0.06 > 5.2 > 9 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 5 1 8 31 32 33 rings 6 9 10 11 12 13 14 rings > 34 > 6 > 0 > 2 > 0 > 0 > 1 > 4 > 043EB7F200000001 > 75.3272 > 45.674 > 10032420 55 17676476251206864585 10290309 65 18117836599933785767 10670039 82 18261111850560406142 10864689 126 18339073770684980437 10930396 42 18269815632931651152 10940486 97 17843119466384441918 11513181 2 17838901786729242167 11828532 37 18191317168039498495 12104220 1 17846222124556693632 12422481 6 18055330678044119112 12645989 146 18269839868567763719 12788726 201 18261111825312640626 13402501 40 18412827975788867165 13726171 33 18190181178690384369 13811026 1 18342172293367526605 14028597 1 17822281359016752466 14068700 675 18187369826753774524 14117953 113 18413103958056326877 14251757 5 18334303079947115194 14294032 229 18043255635247611108 14856354 85 17822018635314062555 15082195 135 18338535084151340652 15183329 4 18261119560675802062 15274700 256 18408598177223789224 15328829 1 17531235112264353144 15419008 47 18131067126525034048 17492 89 17908142436446549319 19319366 153 17676201347187213179 19611394 137 17897461690611211891 19958102 18 18199762340916828270 21792965 78 18126841600366030846 21796203 349 17972916693795201977 23559900 14 18198340848327638049 24893992 56 18334861662900186555 3383291 50 18411701002309479747 340366 18 18129947913069738239 42626532 9 17389117929140473499 4280585 95 18408881841378981584 437815 12 18130790057725683049 469060 322 18338813220799264976 59755656 215 18341335504736786030 7237137 82 18333453123420684148 > 663.36 18.07 4.1 1.56 22.58 4.4 0.07 -7.36 -0.91 -3.88 -0.44 2.31 -0.27 1.55 > 1357.765 > 386.7 > 2 5 10 $$$$