60434846 -OEChem-05122404043D 54 55 0 1 0 0 0 0 0999 V2000 2.7806 2.1716 0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 -2.2696 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2233 -0.2977 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 2.3215 0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 0.1161 0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 0.4552 0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3035 -1.2502 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 1.5707 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 -2.1984 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 0.8593 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -3.6401 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.0004 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8909 1.2115 -2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 -3.7491 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 0.4422 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 0.8244 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 1.2436 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -0.9266 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 0.0281 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -0.5274 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 1.7751 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 1.3783 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 -2.5904 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4272 -1.6251 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 3.6768 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 -0.4326 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 -1.6001 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -1.2646 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 1.7686 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 2.5104 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -1.8613 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -2.1902 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 1.7898 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 0.0807 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6023 1.0098 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -4.2747 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 -4.0160 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 0.2729 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 1.9975 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 1.1101 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -3.2727 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -4.8036 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -3.3013 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -0.5846 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 2.2886 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -1.2949 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 2.8108 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 -2.5631 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 -3.6139 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 -1.6212 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4660 -1.9007 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 4.2877 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 4.0271 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 3.8299 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 60434846 > 1 > 3 50 11 67 75 45 24 42 7 76 15 23 58 44 41 66 30 32 61 14 20 38 52 62 47 71 68 8 35 2 43 73 79 18 10 26 56 37 39 5 21 19 69 33 77 74 29 57 63 72 49 65 13 12 1 51 40 9 17 28 46 22 4 16 60 64 54 27 36 53 31 70 78 48 6 34 59 25 55 > 23 1 -0.57 12 0.62 15 -0.14 16 0.03 17 -0.18 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 3 -0.36 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.66 6 0.3 7 0.3 > 9.8 > 8 1 1 acceptor 1 13 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 16 18 19 20 21 22 rings 6 2 3 18 19 23 24 rings > 25 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 039A299E00000003 > 74.7621 > 40.645 > 10366900 7 18337957903694445842 10595046 47 18335702766860223156 10616163 171 18411698811485775035 10912923 1 17967812760597233104 1100329 8 17979070475554710603 11578080 2 17532638049761264391 12107183 9 17906168451969579545 12236239 1 17749385996646828181 12596602 18 17131837615562523107 12616971 3 17530684290724127204 13073987 5 18411416172693857009 13533116 47 18412820262254716495 13583140 156 17917698124235633945 13617811 41 18335696208798473501 13631057 29 18341893060337507155 14617045 38 18339930406312376439 14790565 3 18337676442273199372 15196674 1 18339640044758056683 15250474 111 18410003317326896043 15537594 2 18272652397841974831 17492 89 18411697652087594571 17844677 252 18342180011266288160 17857418 61 18409720777219089763 17909252 39 17488481693593211214 1813 80 17095810918951053541 18681886 176 18335419119516511512 20567600 347 18260824917403325706 21033648 29 14979673247789102971 21054139 6 18336828684447971638 21421861 104 17898282810894931336 21673915 165 18410852174515584418 22393880 68 18342746178529346854 23559900 14 17771350764162195070 239999 70 17917715747082398884 338550 245 18408884045171769726 34797466 226 17845664767014934812 4073 2 18408605867932974360 4214541 1 18412824681491383505 463206 1 17978505670207663439 5104073 3 18340767035734084995 5309563 4 18050009093337120563 59755656 215 18410571833848044479 633830 44 17313394361503803121 6823239 73 17987525797329543198 9709674 26 18410014308248524323 > 486.03 14.05 4.07 1.07 0.04 2.36 0.44 -2.45 1.47 -1.36 -0.35 1.92 -0.37 -1.47 > 996.768 > 280.3 > 2 5 10 $$$$