54737223 -OEChem-03282420023D 40 43 0 1 0 0 0 0 0999 V2000 2.0031 -2.5630 0.0727 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 2.3754 -0.1063 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 2.3694 -1.2051 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 2.4512 0.9621 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -2.1065 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 2.6159 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 -2.4544 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 1.2749 -0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 -0.3237 0.2503 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0709 0.4884 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 -1.6833 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -0.3047 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -2.4830 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 -1.7012 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5901 0.4430 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 0.3690 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -0.3741 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 -1.7564 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6529 1.7794 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 -0.0095 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 1.8677 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 -1.0919 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -0.9591 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 1.4955 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7919 0.2810 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 -0.5014 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 1.3353 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 0.8747 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -1.5406 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 -2.2551 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 -3.3813 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -2.8166 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6527 0.6034 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -0.1512 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 2.4880 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6392 2.2319 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4972 1.6670 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 2.1032 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 0.4525 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 -1.8492 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 23 1 0 0 0 0 5 40 1 0 0 0 0 6 24 2 0 0 0 0 7 14 1 0 0 0 0 7 18 2 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 M END > 54737223 > 0.6 > 1 2 3 > 23 1 -0.08 10 0.14 12 -0.14 13 0.14 14 0.17 16 -0.14 18 0.3 2 -0.34 20 0.06 21 1.16 22 -0.01 23 0.12 24 0.62 25 -0.14 3 -0.34 38 0.37 39 0.15 4 -0.34 40 0.45 5 -0.53 6 -0.57 7 -0.57 8 -0.49 > 2.8 > 9 1 19 hydrophobe 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 17 18 20 22 rings 6 7 12 14 16 17 18 rings 6 8 20 22 23 24 25 rings 6 9 10 11 12 13 14 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 44 > 0343394700000001 > 63.8782 > 45.841 > 10411042 1 17761775061751755130 10906281 52 18337409182909848462 10967382 1 18338234985299641310 1100329 8 18410576188738797003 11112241 14 16770400763265098648 11578080 2 17273395373967539906 12236239 1 17988923358317682991 12403259 226 18336259025781949196 12788726 201 17775297027432298681 13132413 78 18339926025619340381 13140716 1 18409168822176614243 13583140 156 14836394827049402127 14787075 74 18336824302948404723 14790565 3 18411423873781520393 15042514 8 17472411055005132850 15196674 1 18410855498930833359 15219462 58 16009031618661466384 1601671 61 18411418418988100329 1813 80 17095520720800981637 19141452 34 18412545418601873055 19591789 44 18410571790623837342 20642791 178 17971202653545324261 20715895 44 18264483997384235141 21267235 1 18410301301999727811 21279426 13 18411136909551392351 21304253 335 18335707177659702909 21421861 104 18041832896743443594 21792934 111 18339068316265879721 23402539 116 18342733005585347871 23559900 14 18413103957755834538 3004659 81 18334294271396251102 335352 9 18411136896519057286 338550 245 18334019367139677237 34797466 226 16414921971040876249 34934 24 18410853270080280999 350125 39 18410012118257834116 3680242 22 18334853866542540378 4073 2 18113904917692621570 5104073 3 18335980951696878562 59755656 215 18268717117035290854 9709674 26 18340210700273580510 9981440 41 17039786734277445129 > 474.82 10.97 3.17 0.69 2.87 0.26 0.02 1.58 -0.61 -0.51 0 0.23 0.14 -0.43 > 1048.809 > 258.3 > 2 5 10 $$$$