58787798 -OEChem-04252403123D 55 56 0 0 0 0 0 0 0999 V2000 -8.2817 -2.7326 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4156 0.1622 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 1.3182 -0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -0.6086 0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2816 1.3010 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4914 0.6355 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 0.2311 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0577 -0.5188 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6953 2.2971 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7597 2.0993 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5715 -1.0790 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9875 -1.5407 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 0.7279 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 -2.1879 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 0.0598 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 0.5682 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -0.0085 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 0.5001 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -0.1617 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 0.3399 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 -0.4121 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1929 -1.3715 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 0.7402 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -0.3277 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5706 -1.1784 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1939 0.9334 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0711 -0.0260 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.2395 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2842 1.3719 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1852 0.2593 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8536 -0.9979 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4857 -0.1925 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4696 2.9790 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9046 2.9207 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2724 1.7715 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5662 2.7914 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1351 1.4430 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9506 2.6990 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 1.6737 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2169 -2.6911 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 -1.8510 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1699 -2.9454 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -0.8603 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 1.5299 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -0.9716 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.4600 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 -1.1217 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 1.2996 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 -2.2740 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2018 1.5269 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 -1.4765 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 -1.2868 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2491 -1.9293 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5725 1.8351 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5834 1.0101 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 27 1 0 0 0 0 2 55 1 0 0 0 0 3 28 2 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 4 51 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 M END > 58787798 > 1 > 1 4 3 2 6 7 5 > 39 1 -0.57 11 -0.12 12 0.49 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 0.62 3 -0.57 39 0.15 4 -0.55 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.45 7 -0.14 8 0.06 > 7.6 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 3 5 9 10 hydrophobe 6 21 22 23 25 26 27 rings 6 5 6 7 8 11 12 rings > 28 > 0 > 0 > 4 > 0 > 0 > 1 > 8 > 038107D600000001 > 71.6296 > 35.521 > 10299344 5 18335138699998819183 11315181 36 18410576194094171217 12082328 90 18272088271219988493 12089408 11 18334294267106461156 12104220 1 18273214163202210233 12144603 126 18408603686981501590 12522641 33 18335420145523533170 13885169 127 18342739603039820465 14118638 360 15626234464008077362 14150022 121 18200878370546342993 14251764 46 17775566438261916940 15061470 23 18334855009463127300 15065858 18 18131067126677416502 15145343 6 17560801064953699352 15510794 2 17989211430301169174 15840311 113 18261114106811180620 16120349 18 17603307086148453404 19841028 212 18268993099213488666 21360443 120 17676483939293692883 21362267 20 18410008857688113003 21362267 313 17969213435832633680 21792961 116 16773800272718219985 232437 2 18335139791659140050 23528940 14 18059291076574170775 249057 3 16128649773906720620 335507 130 18059856194646351591 33684 2 18259984873249586124 395649 100 17822294630239499699 4339292 15 17560792287164477679 44389302 135 18339351956856544034 57676310 188 18040992938954430611 59520647 208 17988369152744649823 59521660 218 15574977456271447019 67123 10 18407759240380886396 9663363 56 15913329088230855713 > 553.64 46.2 1.85 0.85 65.91 0.42 -0.1 3.75 -3.35 -5.07 0.02 -0.69 -0.19 -1.88 > 1152.676 > 312.2 > 2 5 10 $$$$