10719370 -OEChem-04242420383D 62 66 0 1 0 0 0 0 0999 V2000 -1.6723 -1.4893 -1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 -0.5465 -0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 -2.6870 0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 3.0638 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 3.7841 -1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 0.5102 2.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7952 -1.1069 2.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -1.4344 0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 -2.6823 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 1.5265 -1.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -1.3019 -1.8739 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.7609 0.8965 -1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8511 1.0174 -2.3225 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0210 -0.4967 -0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2642 -0.8374 0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1602 -0.2122 -2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 -1.1773 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -2.0470 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -1.3828 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 -1.8018 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 2.8783 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 0.3540 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 -1.2756 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -1.6444 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 -2.5199 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -1.5100 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -1.5483 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 -1.7275 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 4.4231 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 -2.0087 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 5.0428 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 4.4093 1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 5.1711 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5357 -1.6393 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 1.5785 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 1.7604 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -0.5119 -3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 0.0009 -3.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -2.8279 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -1.8090 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 1.1290 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -1.7949 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -2.7633 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -3.4664 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 -1.8939 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 -0.9273 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7667 -0.9177 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 -2.4363 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 -1.6264 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -1.2280 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 5.3223 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 5.9676 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 4.3577 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 3.9211 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 3.8320 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 5.4199 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 4.5825 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 6.1227 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 5.4294 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 -1.1237 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 -1.2177 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 -2.7066 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 30 1 0 0 0 0 8 34 1 0 0 0 0 9 30 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 10719370 > 1 > 1 2 3 > 35 1 -0.26 10 -0.36 11 -0.49 12 -0.05 13 -0.05 14 0.65 15 0.2 16 0.46 17 -0.14 18 0.28 19 0.1 2 -0.56 20 0.56 21 0.78 22 0.45 23 0.08 24 -0.15 27 -0.15 28 0.09 29 0.28 3 -0.56 30 0.63 34 0.28 35 0.1 36 0.1 4 -0.43 41 0.06 42 0.15 49 0.15 5 -0.57 50 0.45 6 -0.57 7 -0.53 8 -0.43 9 -0.57 > 7.4 > 12 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 3 20 25 26 hydrophobe 4 29 31 32 33 hydrophobe 6 1 11 14 15 17 19 rings 6 17 19 23 24 27 28 rings 6 2 3 14 15 18 20 rings 7 1 10 11 12 13 14 16 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 00A3908A00000001 > 146.4004 > 62.033 > 10291535 26 18194953047076060458 11445158 3 16916773103179131674 11578080 2 17025120082544201047 11582403 64 17122849284531460845 11763715 3 18265075564609940982 12156800 1 16914571803264528240 12741549 16 18131625682056583107 12788726 201 18046051662871686235 133893 2 18122649380933667105 13540713 4 17679579215356054779 14395042 70 18051155853841558985 14713325 29 18053948342682380478 15064986 96 17829882488319623760 15876981 60 18335146341046274284 17980427 23 17988658375962524905 1813 80 18341903995329992031 19930381 70 18122620819564795364 20197701 30 17184459362089891235 20600515 1 18129401365955187739 21033650 10 17973184846163167798 21756936 100 17616255785000379222 23419403 2 17898263204084492487 23559900 14 17677330670647259375 24893989 43 16466340546726116229 3493558 16 17989220221624380041 35225 105 17610902287937539305 394222 165 17627252369882771407 4017518 198 17401770121875799660 469060 322 18342182128990711098 5171179 24 18336814403433838205 6442390 28 17188144396637954809 6786 2 8341208053985097975 > 636.92 7.73 6.16 2.31 4.97 12.62 -0.09 -10.45 1.26 4.89 0.68 -0.64 0.04 0.76 > 1394.633 > 341.8 > 2 5 10 $$$$