69416964 -OEChem-04262403383D 56 59 0 0 0 0 0 0 0999 V2000 4.9278 -1.9662 0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 0.7172 -0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.7426 -1.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 2.1724 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 2.4556 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 1.3174 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 3.7777 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 1.3428 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 3.6330 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 0.8368 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 0.2954 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 2.4168 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 0.1286 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 3.0053 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 0.3209 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 1.1276 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -3.0289 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 2.5163 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 -0.8741 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -4.1398 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -2.4927 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 -3.5295 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 -0.6429 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4419 -1.0565 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2834 -0.9198 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 -1.5779 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6212 -1.3046 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2756 -1.9626 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 -1.8260 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 4.4411 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 4.2524 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 4.5380 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 3.5906 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 -0.7248 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1731 2.4214 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -0.3439 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 0.4150 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 4.0322 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -0.7184 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 3.1359 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 -4.4925 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7651 -3.7703 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2487 -4.9946 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 -1.8818 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1330 -1.8836 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -3.3211 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 -3.6596 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -2.8754 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -4.4991 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 -0.8071 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 -1.2992 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -0.5126 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 -1.6871 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2767 -1.1976 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6622 -2.3679 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1588 -2.1253 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 69416964 > 1 > 1 54 14 69 66 31 60 46 12 72 74 44 83 25 33 59 65 23 41 58 55 64 75 20 37 76 63 71 48 85 80 67 16 28 32 61 2 17 62 26 68 39 19 40 27 56 29 18 45 43 4 77 38 73 24 42 11 81 57 36 10 15 51 82 84 34 6 8 70 50 21 3 53 49 78 5 35 52 22 79 9 47 13 7 30 > 36 1 -0.43 10 -0.2 11 -0.15 12 -0.29 13 0.2 14 -0.18 15 -0.11 16 0.08 17 0.28 18 -0.15 19 0.66 2 -0.36 23 0.42 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 34 0.15 35 0.15 38 0.15 39 0.15 4 0.33 40 0.15 5 -0.33 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.05 7 0.18 8 -0.09 9 0.14 > 7.4 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 4 17 20 21 22 hydrophobe 5 4 5 6 10 11 rings 6 24 25 26 27 28 29 rings 6 4 10 14 15 16 18 rings 6 5 6 7 8 9 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0423380400000001 > 76.0259 > 40.783 > 10 15 13686302417721728955 10050765 1 18410293584102278669 10075450 59 17628934335175432551 10319688 140 18337112358321551596 10411042 1 18337671906781829984 10673678 19 16373269257782440733 10693767 8 18338788014026724167 10981352 41 18202277009170529735 11059845 2 17414734072320144825 11227688 84 18118677721480315547 11409948 41 18197479931193179671 11409948 8 18272075099700452706 11578080 2 9295278456781908789 11621639 208 18045790236919644874 117089 54 18267309733609723514 11963148 33 18196366150771630655 12107183 9 18126860304616093985 12236239 1 18128822031466176297 12422481 6 17561366162691604727 12522641 24 17703505614715110192 12522641 33 18195816391717881652 12623949 98 18341900683946636604 13383661 66 17486786173491072134 13533116 47 18342458187728636553 13540713 4 18264751221333046508 1361 2 18411418453163703306 1361 4 18266739276417114879 1361 87 17604447265829967123 13690498 29 18187928313882175557 13782708 43 18187079555783702775 13911852 28 18411979165839712997 13955234 65 18270959180300755384 13989917 61 18338237192776441587 14216079 64 18411417307093081299 14347332 77 18411419471255217741 15152005 1 18198059184104783438 15328684 2 17417831538610034963 15361156 5 18115887221119563649 15467298 65 17912070961433454967 15475509 35 17988916803696371586 15483637 11 17685777221940721779 15510800 12 18259707804434958114 17492 89 18410853231341426192 18393751 57 17767943687377689432 19301676 85 17402322682155489663 19301679 30 18342745118041637545 19303781 99 18336529539654734126 20028762 73 18343863329319386119 20165401 70 18342454889695549583 20505436 4 17344064337040442452 20771845 140 16558755637391423127 20775438 99 18190454055506227706 21130935 74 18340490092881768699 21279426 13 18114451311116666301 21307412 95 18049998892330291892 21344244 181 18113339743236376315 21682296 61 18408887339506306411 22311459 1 18194120939459070820 229767 8 17912089352430707566 2303208 19 17458626778817501395 23081809 10 18059298781517639137 23522609 53 18052011131621959921 23559900 14 18337662011003834240 23569914 152 17760332567526141751 23569914 2 13771354079233548886 23569943 247 18410013192174693739 24771750 20 16957897256215168357 255183 451 18411989035795885476 3472631 163 10737283537262748297 34797466 226 16588307254191831325 3504750 166 18131631167642130343 3534868 343 18262529219992262949 439807 62 18262242118565338295 4461854 278 17989204854875765462 46194498 28 17676765461430134572 4756326 101 15286504192268519534 50009960 94 18044071498566071170 5104073 3 17988924435700854065 513202 73 18410570661722399325 5309563 4 18339643318045408046 5372103 7 15865498236256910356 5718773 13 18337668616394399706 6201460 15 17248913343486098050 70251023 43 18408605850959340304 7970288 3 18193834847808878234 9555976 147 17345768378262595985 9831232 110 18409729530410204231 9962374 69 18340194297492653634 9980921 52 17986931077613946695 > 574.22 20.71 5.15 1.05 32.71 0.24 0 25.55 -0.17 -9.67 -0.89 0.32 0.48 0.13 > 1249.443 > 314.5 > 2 5 10 $$$$