23434927 -OEChem-04242402463D 65 66 0 0 0 0 0 0 0999 V2000 10.4764 1.0680 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -2.3121 -0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 -0.2162 0.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6190 1.2828 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0746 0.9414 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1290 0.1718 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6749 0.0709 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3737 -1.1417 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0391 -1.0319 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1119 2.4655 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6994 1.7437 -1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3611 0.2010 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2041 -2.2784 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 -0.2087 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 -0.1160 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 0.4853 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -0.5436 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 -0.4976 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 -0.9588 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -0.9313 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5145 0.1254 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0312 1.3087 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 -1.3876 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -0.3516 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -1.3540 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -0.7482 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3684 1.6269 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 2.2587 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1719 0.7574 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6381 -0.4299 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6722 1.8572 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5586 0.3370 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7038 0.7679 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1710 -0.0311 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2248 -1.5544 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9961 -1.8594 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 2.8209 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0019 2.1881 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8015 3.3158 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7711 2.2156 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4918 2.4903 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9204 0.9037 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 0.6151 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8521 -3.1635 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6779 -2.2549 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 -2.4521 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 -0.5917 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -0.1007 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 1.5109 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 0.5508 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -0.9807 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.0676 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -1.3891 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 -1.8098 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 -0.3524 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -0.9295 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 0.6958 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 0.4544 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 -1.6820 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7952 2.5498 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7657 3.1379 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 2.6210 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 1.7753 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2544 -1.1141 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8811 0.3564 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 65 1 0 0 0 0 2 25 2 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 3 58 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 2 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 30 2 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 30 64 1 0 0 0 0 M END > 23434927 > 1 > 1 7 9 30 29 25 19 24 26 15 21 31 3 32 27 2 8 23 18 6 5 13 17 28 22 10 12 16 20 14 4 11 > 37 1 -0.53 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 0.12 22 -0.14 23 -0.14 24 0.14 25 0.62 26 -0.15 27 -0.15 28 0.14 29 0.08 3 -0.55 30 -0.15 4 0.14 43 0.15 47 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.37 59 0.15 60 0.15 64 0.15 65 0.45 7 -0.14 8 0.14 9 -0.28 > 7.8 > 8 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 24 hydrophobe 1 3 donor 3 4 10 11 hydrophobe 6 21 22 26 27 29 30 rings 6 4 5 6 7 8 9 rings > 30 > 0 > 0 > 4 > 0 > 0 > 1 > 12 > 016596AF00000001 > 92.0849 > 40.596 > 10 15 18333447642520441242 10625338 86 17846782876019621641 106641 1 16660644068527857270 11135609 127 14548441593264840690 11135926 11 13767923508316796241 11146346 60 16588295052559248989 11181472 205 17417258615104001075 11315181 36 18342736296642898789 11638347 137 16153701000074600114 11966995 178 18187090564560232588 12089408 11 16917345931061754190 12522641 33 17775568619578589143 12539765 74 17917714612931725062 12592606 108 9367348137105473886 12664476 115 18410005542953450572 13560911 43 16081085974694577948 14040222 383 17095528443120557755 14118638 360 16128104346903214306 14150022 121 18041275466187384413 14251764 18 14779545682373648718 14251764 46 15554729971125691758 14428016 248 18259708912990122748 14617042 71 18341894156193120848 150020 25 18412265043031321322 15183329 4 14764625305311067847 15247644 1 12179847203926613617 15510794 2 18408608041250515294 15530121 191 18410005542205098412 15690457 1 11674877793003620768 15706992 2 18334019410969837364 15840311 113 18341896316635108124 17093844 174 18040434370562780759 1754908 1 17458061560435759985 1754911 235 17917989486284861436 19315958 150 18343025466925397718 2026 5 9367078769948324728 21095123 145 17561079242371823023 21130935 74 17532083908543329635 24204213 310 16845307020237729625 24771293 8 17822008709443642471 3092352 35 16988842787318318695 335507 130 18041001769506748279 3711267 37 17846503659890092024 45270241 37 18271813419948206774 4625314 4 18131069363812539718 5758199 1 18113335301680859906 59682541 35 17749110001884590618 6201320 215 13118545318319176647 6201320 82 15194460607995143105 67123 10 18412544314805892327 9663363 56 16660362585578423111 9689198 14 18272651251027210062 9937071 3 8718827604499577852 9953998 17 18261111890133119675 9962374 69 15357985615509965695 > 600.67 40.64 2.02 1.34 19.25 0.35 -0.23 14.34 6.9 -0.49 0.46 -1.33 0.36 2.92 > 1243.138 > 344.2 > 2 5 10 $$$$