53301245 -OEChem-04232413483D 49 52 0 1 0 0 0 0 0999 V2000 5.1335 2.8337 0.6731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 1.8685 -1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -0.2963 -1.8161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 -3.3995 0.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -1.7553 -0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 0.5844 -0.3412 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3548 -0.3399 -1.0483 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0155 1.9821 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 0.2739 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 0.1009 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 1.6078 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 0.6378 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -2.7044 -1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -1.2118 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 -2.2174 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 -0.2747 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 2.4167 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 0.9545 1.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -1.6295 2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -3.5578 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 -3.5699 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0046 0.5282 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 1.8649 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 0.5350 3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 -0.7541 3.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 2.0581 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 3.4639 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -0.2033 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1188 2.4975 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 2.6575 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 -2.1430 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -1.2731 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 3.4514 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 1.9651 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -2.6409 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -3.8711 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -3.0739 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 -4.4798 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -4.2130 -2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -2.9483 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -4.2233 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0068 0.1055 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 1.2155 3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -1.0846 4.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 1.3317 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 1.9118 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 3.6309 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5051 4.2015 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 3.6437 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 17 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 16 22 2 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 25 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 53301245 > 0.8 > 1 3 6 4 5 2 7 > 31 1 -0.18 10 -0.14 11 -0.14 12 0.66 13 0.3 14 0.09 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 0.28 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 5 -0.66 6 0.2 7 0.44 8 0.14 9 -0.14 > 4.4 > 7 1 3 acceptor 1 4 acceptor 3 13 20 21 hydrophobe 5 6 7 8 9 11 rings 6 10 14 18 19 24 25 rings 6 5 6 7 10 14 15 rings 6 9 11 16 17 22 23 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D4FFD00000001 > 82.2574 > 35.826 > 11007060 377 17470150919440752280 11421498 54 17203610372465869055 11443803 9 18048278332779585933 11578080 2 17174383071986082565 11582403 64 18042943433378084125 11640471 11 16341759200286883712 12156800 1 17551180398245443818 12716301 132 16807889496976772867 12788726 201 17830708191497581902 13009979 54 16483592811793998695 133893 2 17843981255629610838 14817 1 11833568459019439299 15664445 248 17403441984712496751 16945 1 17682088029283501526 17980427 23 17398429745314754291 17980427 26 17342136686333271592 1813 80 13038610925162107741 20567600 347 17749659702402064781 20600515 1 17190387920039007726 20691752 17 16740879580418001268 22956985 138 14709166888099724449 23352939 185 12102992539408596216 23419403 2 17902264154814485619 23598288 3 17604721113198057868 238 59 18269274560608003780 244849 19 17972620800597051057 2748010 2 17972349263610017674 298252 57 18265310928553718517 35225 105 16126158344877571746 376196 1 18189318100680174428 394222 165 18193536909715463731 427121 178 16951693467728671069 57527295 17 17324092438296682077 70251023 43 17333375597537165071 9981440 41 18338502140961122744 > 534.93 5.96 4.4 3.02 5.95 2.45 -2.97 -7.86 1.02 -0.6 2.66 -3.67 0.83 2.41 > 1168.216 > 292.7 > 2 5 10 $$$$