73398 -OEChem-09042106163D 80 84 0 1 0 0 0 0 0999 V2000 6.2323 -1.9196 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -2.4968 0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 -3.0027 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9876 -1.6697 0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 1.0785 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1241 -0.6856 0.2465 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5947 -0.3584 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3964 1.2796 -0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9899 0.4742 -0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0846 2.1324 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 0.0820 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 1.8527 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 0.2526 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 0.2901 -0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3774 1.5929 0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0394 2.6211 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -2.0252 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 2.7812 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 -1.3967 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 1.2684 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9194 -1.2476 -0.5719 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4066 -0.8828 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -2.0022 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 1.3632 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -0.9145 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -1.0994 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 1.8290 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 -0.6807 -0.4683 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7662 0.6426 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 0.7913 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 1.0578 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 1.5370 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 -0.7380 -1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0594 -1.8070 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -0.4581 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 0.4852 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 3.1337 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 2.1814 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 2.6454 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 1.9414 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 0.4228 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 3.4705 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 2.7452 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -2.3135 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -2.8506 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 3.7168 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 2.9026 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 0.6924 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 0.9844 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 2.3191 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 -1.3244 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -1.3523 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -1.5304 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 0.0502 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1101 -3.0403 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 -1.5576 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 0.4884 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2777 1.4354 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 2.2546 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 -1.7948 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 -1.1703 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -1.9378 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 2.0556 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 2.7168 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 0.5610 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7586 0.8639 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 0.3155 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3170 0.6253 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 1.8713 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2498 0.9345 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 0.7221 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1307 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 0.7523 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 1.3417 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 2.4874 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 -1.6538 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -0.7139 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 0.1040 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -1.6313 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1529 -3.7491 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 79 1 0 0 0 0 2 19 2 0 0 0 0 3 34 1 0 0 0 0 3 80 1 0 0 0 0 4 34 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 13 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 14 1 0 0 0 0 11 26 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 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 > 73398 > 0.8 > 1 > 16 1 -0.68 11 -0.28 14 0.14 19 0.49 2 -0.57 21 0.28 26 -0.14 28 0.06 3 -0.65 34 0.66 4 -0.57 62 0.15 7 0.06 79 0.4 8 0.14 80 0.5 > 3.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 13 30 31 hydrophobe 3 3 4 34 anion 6 14 15 25 27 28 29 rings 6 5 6 7 9 10 12 rings 6 5 7 8 11 19 26 rings 6 6 9 13 17 21 23 rings 6 8 11 14 15 16 18 rings > 34 > 9 > 0 > 0 > 0 > 0 > 1 > 5 > 00011EB600000001 > 156.107 > 61.009 > 10595046 47 18335704918865496964 11007060 377 18335711584633992520 11135926 11 18187639160015986347 11488393 25 17344643538501259462 11578080 2 16700314555479937418 11963148 33 18410848884787706214 12107698 1 17346877871004217569 12166972 35 17894915174056327285 12236239 1 18408042896547102708 12422481 6 17275106128667389743 12516196 113 18272089404875161032 12633257 1 16056601010585219573 13583140 156 15912759484397282977 13782708 43 18130784559845492006 13811026 1 18410288099354467743 14347332 77 18342738511764868389 14787075 74 18410576163000791072 14790565 3 18335709286900445644 14856354 85 16415480476288598621 14955137 171 17632573825514390928 15082195 135 17969798547727943540 15142383 8 13758083973589388723 15183329 4 18411421713016994006 15196674 1 18410856529686041652 15927050 60 17620756523393995580 16087824 20 18337671894720822341 17349148 13 18040152925097135297 18335252 98 18342461460941894158 18608769 82 18341047501335406130 18681886 176 18337387240122620808 19319366 153 17385435519161137570 20028762 73 18413106160615686782 21033648 29 14261059914311899555 21130935 74 18342455907581238570 21236236 1 18341614789590820657 21267235 1 18409735084324780339 21814621 53 16486134973040612890 221357 26 18342175570179699000 22149856 69 18200887200670990912 22393880 68 18334851667540415749 23522609 53 18193588647013941444 23559900 14 18411973685440818617 23569917 315 18333453123685500530 23569943 247 17973161734485381866 24771293 8 18410289242475664460 24771750 20 17828213421501439460 2838139 119 8214142932691920643 3004659 81 18259981587061664477 3383291 50 18261955244899432187 34797466 226 17060344054685363764 350125 39 18412826884735512937 4073 2 18260555523678761251 4258327 124 16516549835624059918 439807 62 18408325493143228251 4461854 278 18057618736225528511 484989 97 18189345721778190394 497634 4 18343024350623835813 5104073 3 18201154369227722160 59755656 215 18409165528010252318 7495541 125 17561358495837422664 9996256 80 18411702079876369778 > 676.23 16.67 2.87 1.4 1.98 0.2 -0.03 7.07 -1.84 1.35 0.02 -0.22 -0.11 -0.28 > 1445.218 > 367.8 > 2 5 10 $$$$