5751386 -OEChem-05062409043D 49 52 0 0 0 0 0 0 0999 V2000 2.0931 -0.5500 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 3.6074 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3358 -2.8646 -0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 -1.9473 -0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 1.1026 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 1.7763 0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 -0.1076 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -1.1167 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.8396 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0109 -1.7601 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 -0.4126 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 1.7002 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4514 -2.1416 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -2.4474 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 -2.7657 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 1.2770 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 2.1509 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 3.1562 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1450 -2.1413 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 3.5681 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 4.0607 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9457 0.5910 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 0.1707 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -1.1970 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 0.9833 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9876 -1.6123 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4888 0.5293 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8614 -0.7805 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8251 -3.6685 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 2.0129 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3869 0.3646 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5448 -3.1345 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 -1.4536 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 -3.2139 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 -3.8070 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 0.2162 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1073 -1.1498 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1963 -2.4245 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 -2.8524 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 4.2553 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 5.1233 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 2.5049 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 -0.0682 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 1.9736 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2577 1.1394 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9036 -1.0561 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8363 -3.3710 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1528 -3.6570 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8811 -4.7002 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 18 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 20 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 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 5751386 > 0.8 > 1 11 4 10 7 6 9 8 2 3 5 > 40 1 -0.16 10 -0.14 11 -0.15 12 0.01 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 0.54 2 -0.57 20 -0.15 21 -0.14 22 -0.05 23 0.01 24 0.54 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.4 31 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.6 6 -0.6 7 0.1 8 0.08 9 0.18 > 4.4 > 13 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 5 1 5 7 8 9 rings 6 12 16 17 18 20 21 rings 6 23 24 25 26 27 28 rings 6 7 8 10 11 14 15 rings > 29 > 0 > 0 > 2 > 0 > 0 > 1 > 9 > 0057C25A00000001 > 102.0007 > 66.088 > 10050765 1 18410857642173352916 10100884 174 18260827043702905050 10411042 1 18410012117852256396 10622 236 17607231070489737114 10939801 23 18201155563850998686 11409948 8 18270950333569374610 11410812 94 16443898350777662972 117089 54 18265059218413331339 11756154 67 18411141328951816839 11963148 33 17622159492490812815 12107183 9 18342187618534136353 12166972 35 17894917321476509420 12592606 108 18412543220206319423 13248334 5 18122344841920461652 13533116 47 18196372748563303769 13540713 4 18337090307622811764 13540713 5 18339100227615556000 1361 4 18122628520794961819 13631057 29 18265053540434007880 13690498 29 18041276570009413589 13782708 43 17894907469016645683 13989917 61 18193560188565614131 14068700 675 18411702058618253184 14117953 113 18271527490536177965 14394314 77 18337675196436920953 14420673 8 18411422804782848659 14429380 30 18408887330262523410 15019793 15 17835240426190133119 15250474 111 17985259918823636087 15320467 1 18411138026417943223 15347591 1 18265335183331421085 15361156 5 18113631079484332397 15728490 51 18342737412891362142 15927050 60 17909831277837665756 16992752 21 18340498777089389420 17492 89 18267303313107362841 19246450 95 18055090774567602073 20028762 73 18341896277379385790 208703 8 18410568505179915591 21033650 10 16443624576372196469 21267235 1 18339367362354562132 21585483 132 18339908425071325487 22002106 203 18200016465094002471 22864921 47 18116135685690054346 23522609 53 18122379888605547285 23559900 14 18338513148798928081 23569914 152 11820373873801144032 23729417 116 18334580088533184268 24893989 43 17483968437914314255 3004659 81 18113336401382066616 3421961 26 18412261774250492169 439807 62 18334859411556283079 4461854 278 17917716833193050958 44880168 125 17131266844911727110 46194498 28 17459463532277134389 463206 1 18335707164738052811 5104073 3 17916877936517999865 5718773 13 18410572894261672826 6058803 2 17682691619331008772 636775 72 8357384009451755502 636775 8 18340776923730423734 7970288 3 18410854335052945799 9555976 147 17632592552320401073 > 563.37 21.72 4.88 0.76 0.25 2.32 -0.05 -26.64 -2.48 0.69 0.31 0.09 -0.17 -1.35 > 1239.523 > 300.9 > 2 5 10 $$$$