489941 -OEChem-05082409133D 79 83 0 1 0 0 0 0 0999 V2000 -6.9351 1.1358 0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -2.7092 1.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 -1.0847 2.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 -0.9026 -0.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4934 0.4922 0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7070 -0.6610 -0.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0626 0.5176 0.5330 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5062 0.2188 0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7780 -0.3120 -0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6734 -1.6363 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 1.2878 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -1.7132 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 1.5246 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 -2.0123 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 -0.3249 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 2.0077 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 0.3962 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 -1.8096 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 -0.8972 -0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9476 -1.8547 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 0.0350 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 0.0435 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 2.2082 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8372 1.0110 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 -0.6873 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 1.5976 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 1.8233 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9422 -0.4384 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9301 -1.4784 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 0.5324 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5438 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 2.9016 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 2.3323 -1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 1.0568 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -0.3311 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 0.2182 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -2.6551 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 -1.1297 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 0.7738 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 2.2664 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 -2.2401 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 -2.3262 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 2.1895 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 2.0645 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 -2.6503 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 -2.5676 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 2.5920 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 2.4874 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -2.8180 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 -1.4175 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -1.9668 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -2.8519 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 -1.5020 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -0.6410 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 0.9384 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 0.3462 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -1.0410 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 0.4394 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 0.3890 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8963 2.3920 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4124 3.0932 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 -0.5494 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -1.5651 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 2.5071 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 0.3766 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 -1.3850 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0371 -0.3815 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 -2.4574 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6034 -1.4453 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0261 -1.4366 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 0.3504 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 0.6406 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5679 2.6028 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6844 3.0828 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 3.8562 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 1.6245 -2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 3.2845 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 2.4973 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7967 -3.1439 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 31 1 0 0 0 0 2 79 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 31 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 30 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 M END > 489941 > 0.8 > 1 > 14 1 -0.57 15 0.06 17 -0.28 19 0.2 2 -0.65 23 0.06 24 0.45 26 -0.29 27 0.14 3 -0.57 31 0.66 64 0.15 79 0.5 8 0.14 > 3.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 15 28 29 hydrophobe 3 2 3 31 anion 3 27 32 33 hydrophobe 6 17 19 25 26 27 30 rings 6 4 5 6 8 11 13 rings 6 4 5 7 9 10 12 rings 6 6 8 14 17 19 20 rings 6 7 9 15 16 23 24 rings > 33 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 000779D500000001 > 137.2766 > 55.936 > 10554248 39 18340754949928274711 10595046 47 18410574002584729341 10670039 82 17203062806821967336 10906281 52 17846233150117302943 11488393 25 15912226203946022854 12107183 9 17905605506268856026 12166972 35 18409732854688530429 12236239 1 18408040706240421175 12596602 18 18186801387715649347 12788726 201 17846786173910706465 13224815 77 17846499218851053178 13533116 47 17968093071685279634 13583140 156 17967823763975930417 13782708 43 17895193247224130627 13785724 45 17835238944294391234 14528608 73 18272091612620252564 14787075 74 18342176669886492787 14790565 3 18343024410457595636 15082195 135 17775288270246649916 15183329 4 18201716250267120597 1577012 14 18342454846782052725 15788980 27 18341894065533817283 15840311 113 18260832549591566837 17349148 13 17418094321419184169 18608769 82 18197500830082008907 18681886 176 18131349705450127282 19319366 153 18411693305649262942 20511986 3 18339350946520279388 21033648 29 16515393054332477687 22149856 69 17632026277783178795 22393880 68 17846215634961101556 23081809 10 18272365374194148807 23522609 53 18057629666589833561 23559900 14 17846210102742784768 23569914 2 17319525324282768829 23569943 247 16734654287357698842 255183 451 17771636646572229158 2838139 119 18343017800360801285 3004659 81 18412826854981672810 3411729 13 18335421301148537436 34797466 226 17918001580648821773 350125 39 18201722873201753529 3680242 22 18341331080899274827 394071 54 16732991959263268172 397830 11 16734128888466869209 4073 2 18113906016945481130 4340502 62 17822006545291737194 474 4 18042131015504233820 5104073 3 18408045095781206003 6036956 94 16466414562051240960 > 661.52 15.9 2.64 1.57 6.61 0.4 -0.01 5.07 1.91 -2.19 -0.08 -0.26 -0.22 -1.42 > 1414.511 > 362.8 > 2 5 10 $$$$