60492126 -OEChem-04262419463D 49 51 0 0 0 0 0 0 0999 V2000 -0.6098 -2.0666 -1.2238 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 1.8052 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 2.1354 0.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 -2.1355 0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 0.0247 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 0.0391 -0.4259 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 -0.2029 0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 -0.5504 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -0.8600 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 0.7690 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9272 -1.5894 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2578 -1.3090 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8325 1.0495 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7103 0.0105 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 1.5958 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 0.8379 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 -0.5062 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 0.5551 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -2.0467 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1972 -2.4197 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 1.2954 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 2.9194 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 2.1614 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 3.2021 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 -1.5845 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 -2.3735 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6283 -3.8723 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 3.1160 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -2.6261 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2587 2.0463 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7452 0.2413 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -0.4531 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 -2.8841 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5790 -2.8739 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6963 -3.1913 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0482 -2.0626 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 -0.5531 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 3.7443 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 2.3966 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7730 0.0866 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 4.2325 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 -2.1399 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -2.0400 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 -4.2357 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5865 -4.4006 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 -4.1335 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4232 3.8134 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 3.3885 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 3.2400 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 21 2 0 0 0 0 4 25 2 0 0 0 0 5 9 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 19 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 60492126 > 1 > 10 17 3 27 54 79 33 74 41 19 24 53 48 42 25 84 20 36 16 68 57 72 31 40 83 26 86 81 28 45 37 80 29 23 43 21 56 87 18 30 1 61 11 49 58 2 65 77 55 78 6 71 64 39 38 47 76 69 46 60 51 13 8 52 5 44 34 75 70 66 85 22 59 7 32 9 50 12 73 35 62 67 15 82 4 14 63 > 37 1 -0.08 10 0.08 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.09 16 0.12 17 0.44 18 -0.15 19 -0.11 2 -0.36 20 0.14 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 0.06 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 5 -0.57 6 -0.49 7 -0.55 8 0.05 9 0.17 > 8 > 9 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 1 5 9 17 19 rings 6 15 16 18 22 23 24 rings 6 8 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 039B095E0000000A > 84.7725 > 45.671 > 10411042 1 18266177237476489978 11135926 11 18267289006772247580 11578080 2 16589973933816100319 11672396 167 18411128117902063183 117089 54 17840598003208583286 11756154 67 18195812852453235366 12107183 9 18342738473199690506 12596602 18 17822284743235034633 12788726 201 17417824945186375744 13073987 5 18412262856692858160 13533116 47 18411138073835702040 1361 4 18337111279736244771 13782708 43 18040995137433606363 13785724 45 18127701426858851838 14341114 176 18261675973546339985 14400156 162 18261965072469953051 14415360 78 17397537607604643485 14420673 8 18336828585004704398 14933364 13 18409732901933105577 15183329 4 18202282528187278284 15250474 111 18056746848978431374 16120349 21 18127132970714398656 17844677 252 18409735062127471684 1813 80 17022897969481350484 19611394 137 17972610046478983787 1979834 28 17489590026936185094 21130935 74 18411703227044393731 21267235 1 18412548683183258334 21279426 13 18337668612130762804 21315764 268 18410007775661562317 23569943 247 17823973446692131346 3004659 81 18412548721774589116 350125 39 18341614841183558965 3680242 22 18343026588269797650 4073 2 18116717524529087882 4144715 1 18260555545242969609 4197921 191 18338523039792209769 5104073 3 18344148098393120745 54039377 194 18336549301627450798 6299153 45 18271251525533178433 9996256 80 18271526515584012447 > 547.53 20.74 4.08 0.81 0.84 0.06 -0.09 10.29 4.9 -5.55 0.09 0.49 0.29 0.17 > 1164.812 > 307.1 > 2 5 10 $$$$