28016692 -OEChem-04242400553D 57 59 0 0 0 0 0 0 0999 V2000 -3.3267 -1.4226 -1.1177 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 3.1330 1.4343 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -1.1082 -2.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 -2.4602 -0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 0.9996 -0.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -2.1435 1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -0.0073 -0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -1.2238 -0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 0.3046 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 1.6843 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 0.3061 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 -0.7686 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -1.8576 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -1.3698 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -2.6874 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.7122 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -3.0299 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 -2.5423 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 -1.4573 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 -0.8155 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.3838 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.4292 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 2.3181 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 0.9694 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 2.5353 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 -0.8436 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 0.3557 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 3.0504 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 2.2221 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 3.2526 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 2.4243 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 2.9396 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 0.2996 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9457 2.4508 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5482 1.9787 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 1.6982 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8121 -0.6807 -2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 0.9919 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 0.6330 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 -1.0684 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9735 -0.3854 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 -1.6634 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -0.7153 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -3.0719 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -3.6746 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -2.8516 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -0.6481 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 -2.3669 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 3.0436 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 2.4768 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 1.8991 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 -1.3222 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 0.8103 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 3.2954 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 1.8161 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 3.6517 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 2.1787 2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 32 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 M END > 28016692 > 1.2 > 1 123 103 85 78 26 21 88 89 22 53 58 109 23 5 71 48 98 19 104 51 92 93 72 70 2 11 17 44 24 100 94 86 31 60 41 62 33 66 6 37 3 102 43 77 76 54 112 39 16 35 101 40 124 20 67 8 83 28 84 55 64 13 18 63 106 38 36 99 25 47 9 57 90 105 59 27 73 81 49 42 56 97 30 15 34 45 69 10 50 65 74 122 29 96 119 115 116 87 68 4 46 110 7 52 111 12 117 14 32 80 61 108 91 113 125 118 82 75 121 95 120 114 79 107 > 43 1 1.45 13 -0.01 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.54 2 -0.19 20 0.09 21 0.08 22 -0.15 23 0.42 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.19 33 0.42 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.91 8 -0.55 9 0.36 > 9 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 4 9 10 11 12 hydrophobe 6 13 14 15 16 17 18 rings 6 20 21 22 24 26 27 rings 6 25 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 01AB803400000001 > 93.1752 > 50.765 > 10165383 225 17822008718450470815 1100329 8 18410292510649565857 11479125 193 16012158831910635284 11513181 2 17842006489627939655 12107698 1 18200311156143349983 12156800 1 17474732359920329277 12788726 201 18341895138975000200 13947920 75 18060423482353094120 14068700 675 18273493468492293384 14279260 333 18339641136471378814 14394314 77 18411143493668750617 14464042 87 18412546483616469348 14931854 50 18409164381237972165 15183329 4 18411698798468654031 15210252 30 18041839640206120820 15238133 3 18187911916103383738 15297060 5 17345759565015941459 15351339 4 18336256942089847425 15420108 30 17695360178488003817 15790856 291 18411707612000554415 15968369 153 18201995572832460464 17138139 8 18342730806361593137 17492 54 18334297535001833553 20642791 35 18340762732456428552 20775438 99 16976426238307793263 21279426 13 18408887377522624390 24893992 56 18335699469396081991 3052486 1 18193256534356012880 4340502 62 11602814679721967774 463206 1 18411423920899794169 469060 322 17750807549138291709 484989 97 18189343536151429251 508706 21 18044085981237464459 5171179 24 17845931952909654808 6438718 38 18130515132700231694 7226269 152 18410014329527649375 > 621.68 13.63 4.3 1.65 2.48 1.82 0.02 -2.07 -5.8 -1.52 1.8 -0.81 -0.07 -1.29 > 1317.305 > 351.7 > 2 5 10 $$$$