111996 -OEChem-04262420513D 52 52 0 1 0 0 0 0 0999 V2000 -4.3873 -1.0530 2.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 3.1245 -1.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 2.1444 0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 -0.8382 -0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 1.4245 -0.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5708 0.1400 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 -2.1527 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0811 0.9744 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 -2.1047 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 -1.5103 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 -0.4240 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 -1.5324 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -0.9110 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -0.8789 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -0.3249 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0061 -0.3841 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 2.2456 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 0.1783 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4947 0.1872 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5644 0.8243 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9137 0.8713 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 2.0418 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 0.2142 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5103 -0.1790 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -2.7807 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4737 -2.6004 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6532 1.6106 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 0.9040 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -1.5352 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 -3.1279 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -0.4767 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -2.0782 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -2.5654 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -0.9792 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -1.4764 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 0.1128 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -0.2758 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -1.8973 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 -0.9033 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 0.7113 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 -1.4236 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 0.1775 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8722 1.2029 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1983 -0.4091 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7843 -0.8396 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4202 0.7447 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 1.8439 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 0.2560 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 3.6719 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2567 -0.1357 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8586 1.4622 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6634 1.3286 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 1 0 0 0 0 2 49 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 111996 > 1.4 > 1 8 49 33 68 9 46 43 5 79 58 62 30 27 48 38 69 36 64 54 55 22 37 65 66 20 12 14 78 51 23 13 32 77 2 73 17 53 67 80 24 72 71 26 39 4 76 6 75 34 45 11 7 59 50 16 41 31 3 19 63 21 35 28 74 61 15 57 29 10 18 25 70 52 60 40 42 56 44 47 > 11 1 -0.57 11 0.57 17 0.66 2 -0.65 3 -0.57 4 -0.66 49 0.5 5 0.06 6 0.3 7 0.3 8 0.06 > 12.8 > 6 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 17 anion 5 4 5 6 8 11 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0001B57C00000001 > 10.1187 > 30.502 > 10 15 18408604751821823330 100830 39 18411697661067568428 10087517 78 18335416872562560476 10411042 1 17908698780988540583 10666366 153 17988933246234492230 10669705 176 18343867693965462212 10670039 82 18341322370642067302 10730089 173 18342455946093083824 11315181 36 18186796998285401055 12091667 2 18334856147423595830 12104220 1 17022619784655225124 12596602 18 17095248054775723360 13403585 85 18411136943916444246 14729087 3 17989486342889435554 15021287 119 17822292418288507580 15183329 4 17203327797909238090 155225 5 18198623237980389264 15604295 49 17915732275889199720 15716309 27 13334736838699648622 17093844 174 17967527990974314015 1754908 1 14924217275574750476 17780758 139 17313106367146408715 18336668 15 18260268563897315316 18643901 69 11311766285929051625 20281389 69 18341892992198181650 21360442 43 11672060861177435268 21756936 100 18333448759275482274 445580 37 18413113866535387660 59521099 67 14580498528587585541 59567204 34 18342454846682144080 > 409.58 24.45 2.45 1.24 73.85 0.97 0.41 10.38 3.8 -4.57 -0.82 -1.99 0.02 0.85 > 788.542 > 251 > 2 5 10 $$$$