54677080 -OEChem-04242401593D 48 50 0 0 0 0 0 0 0999 V2000 4.3140 -0.7715 1.8663 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 2.8214 -0.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.8726 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 0.9685 -1.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 -0.7677 0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 0.0095 0.4076 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 0.2603 -0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 0.4406 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 0.3965 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 1.6043 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.7626 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 2.9129 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 2.7608 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 -2.0209 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -3.0390 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 1.6039 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -0.8337 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 0.4630 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 -4.3627 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 -2.4646 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 0.5139 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -0.0966 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7779 -0.0162 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -0.5774 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9069 0.3045 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7603 -0.1015 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 -0.1672 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 1.6714 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 2.1228 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 3.5395 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 3.4548 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 3.7339 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 2.4227 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -1.9076 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -2.4384 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 -3.2910 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3576 -4.2209 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 -4.7992 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2206 -5.0875 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 -2.1871 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 -3.2027 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 -1.5803 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 2.6990 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.3300 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 -0.8748 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8541 0.3487 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 1.2751 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9979 -0.4562 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 43 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 22 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 54677080 > 0.8 > 1 16 9 15 13 3 22 6 12 23 8 4 21 19 2 14 17 18 11 10 7 20 5 > 23 1 -0.08 10 -0.14 12 0.14 14 0.3 16 0.08 17 0.62 18 0.03 2 -0.53 21 0.62 22 0.44 23 0.05 24 -0.11 25 0.18 3 -0.57 4 -0.57 43 0.45 44 0.37 45 0.15 5 -0.47 6 -0.49 7 -0.57 8 -0.03 9 0.14 > 5.8 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 donor 3 15 19 20 hydrophobe 5 1 7 22 23 24 rings 6 5 8 10 16 17 18 rings 6 8 9 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 03424E5800000001 > 51.7225 > 40.615 > 10062212 137 18260550056063982939 10411042 1 18050852418718623235 1100329 8 18410577309783829193 11045977 3 17988918977108501008 11524674 6 17560797693642008398 11545043 162 17846498166916628546 12107183 9 17393593689443984576 12236239 1 17749395836743976920 12390115 104 18056770827358981481 12597179 24 17988081080259542831 12616971 3 17530961359501631602 12633257 1 18342735200445459776 12788726 201 18193007138348000574 13004483 165 17983289615366714407 13052359 8 18410852149309815359 13140716 1 18268719492478895753 13540713 5 18121798376409289757 13583140 156 17275098449192199046 13782708 43 17846503664823343126 14294032 229 18342458098431180353 14844126 61 18409729607930748915 14866123 147 18410290320206260651 15042514 8 18338804511069551995 15131766 46 15721677716474534447 15230672 131 18267029345903343406 15250474 111 18261097574875669602 15348495 7 18202272620536288840 15484559 13 14863090703162608846 15537594 2 17967254178883592722 15685185 35 16447043151955682468 16087824 20 18411135828517177055 16728300 4 17677605355443829131 17980427 23 18335987544798777556 18927931 339 18342461490384693143 19377110 9 17748816420397646272 20511986 3 17821720611896626704 20554085 129 17983839109256422985 20600515 1 18272943712467616328 21033648 29 18197763419470685424 21236236 1 18341893012902956295 21424621 283 17630619916427615681 21703447 108 18053371390866464680 22182313 1 18125183570916197511 23402539 116 18412820266191052909 23557571 272 18131357422578190326 23558518 356 18189903204237840833 23559900 14 18200605687899307118 23569943 247 13828749513920997804 23622692 118 18268429220934259807 23728640 28 18409731755572320907 25147074 1 18115038518285629524 2748010 2 18049179778217226717 335352 9 18409448111916473205 5104073 3 18341887541726538688 5364581 5 18127676335601919352 5486654 2 18341611452301687065 5924683 9 18341042007993379474 59755656 520 18341890728223039093 6669772 16 18128540354051315247 7226269 152 18201441324546428625 7471813 234 18051402161056272455 7970288 3 18051129491006183150 9862522 239 18116143373227365285 9981440 41 18193843631175059897 > 485.79 13.09 3.77 1.24 23.04 2.72 -0.02 -0.9 -1.56 -8.12 0.59 0.82 0.26 -1.6 > 1017.677 > 276.9 > 2 5 10 $$$$