2794 -OEChem-05082404383D 55 59 0 0 0 0 0 0 0999 V2000 -6.7741 2.8684 -0.5717 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3273 -1.3447 -1.0583 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 -0.7641 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -2.4931 0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 1.1158 0.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 2.8856 0.3546 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -0.2176 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -1.2040 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 -2.1902 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 1.0867 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.6108 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -3.0176 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 0.6196 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 -0.6813 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 0.0998 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -2.8027 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 3.7158 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 -4.4122 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 0.5621 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 0.4964 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -4.1926 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 -4.9976 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4240 0.5339 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 5.0260 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 3.9434 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 1.4173 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 1.3516 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 1.8120 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 0.8001 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 -0.3205 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8099 0.2210 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 -0.8997 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -0.6289 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 1.7492 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -1.4398 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 -2.2150 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 3.3598 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 -5.0511 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 2.0464 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 0.2617 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 0.1446 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -4.6435 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -6.0784 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 4.8453 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 5.6846 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 5.5608 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 4.5878 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 3.0100 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 4.4317 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 1.7685 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 1.6512 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 1.4603 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 -0.5296 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7155 0.4406 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 -1.5549 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 33 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 26 1 0 0 0 0 19 40 1 0 0 0 0 20 27 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 M END > 2794 > 0.8 > 1 5 4 3 6 2 > 46 1 -0.18 10 -0.14 11 0.42 12 0.18 13 0.11 14 -0.14 15 0.1 16 -0.15 17 0.25 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.1 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.3 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 0.15 35 0.15 36 0.15 38 0.15 39 0.4 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.7 7 0.11 8 0.42 9 0.1 > 4 > 11 1 3 cation 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 3 17 24 25 hydrophobe 6 15 19 20 26 27 28 rings 6 23 29 30 31 32 33 rings 6 3 4 7 8 9 12 rings 6 7 8 10 11 13 14 rings 6 9 12 16 18 21 22 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00000AEA00000001 > 132.1221 > 55.877 > 10050765 1 18193837269917076168 10165383 225 18262237721235953493 10290309 65 18045773495209652405 10675989 125 17760078520089587805 10835480 77 18201152252647939696 10940486 97 18261675968945671501 1100329 8 18410855503315809577 11136131 41 17828765036977280211 11796584 16 18411979174836044114 12643181 29 18411418398136184734 12758862 11 18272931614414467704 12788726 201 18262234405284038824 12857493 111 18198339757527368071 13540713 4 18128527361484542160 13911987 19 18262789654392467421 140371 6 18271258157179285636 14347332 77 18123470750305806647 14415360 78 18264185012137628301 14790565 3 18123755253218117177 14955137 171 18263661686955796105 15183329 4 18342737369588235274 15230672 131 18262516992858284290 15328829 1 17386555861949433088 15439362 3 18195807362915468095 15890870 6 18336543803662922341 15927050 60 18411131412289704575 17492 89 17979637062897135963 19311894 1 18411420647949617611 19319366 153 17531517681540177427 19958102 18 18266181630694907518 20600515 1 18200891641857682488 21307412 95 18200607916819041998 21756936 100 17560532711882935963 22311459 1 18339080394178152336 22440779 20 16520790728865208602 23559900 14 18052249888953521803 23576562 1 18041561467885097053 244849 19 17416669440138501258 283562 15 18126286346165789360 335352 9 18411138026137673500 3383291 50 18411417337004787563 4058900 60 18192153690339893489 4073 2 18342739650537876298 4144715 1 18265614475673227728 484989 97 18264762337736322727 563151 97 18125441900314734953 58902169 19 17603596231783774238 59755656 215 18340206276773010252 6009941 240 18342457045831798902 6371380 46 18342732988300068232 6669772 16 18269840817993081951 6698420 124 18201729418457444299 70251023 43 17832145296219313227 7226269 152 18408326566716318748 > 662.94 16.16 6.13 1.1 26.17 2.19 0.25 -1.24 4.42 -8.13 -0.52 0.12 -0.48 1.68 > 1444.825 > 359.9 > 2 5 10 $$$$