69067834 -OEChem-05142416133D 48 49 0 1 0 0 0 0 0999 V2000 6.6506 -1.3037 -0.2497 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 1.5881 -0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 0.3840 0.4172 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.7397 0.8801 0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 0.1426 0.7125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 1.4072 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 1.9558 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 -0.6639 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 -0.0385 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 2.6104 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 0.7900 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 0.7950 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -0.0158 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 -0.3524 0.6349 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7541 -1.6035 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 0.6407 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -1.0705 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5534 -2.8112 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 -1.2952 -1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 0.2422 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -1.4690 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 -0.8126 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 2.5515 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3829 2.6205 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -1.2569 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -1.3495 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 -0.8452 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 0.5496 2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 3.3885 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 3.0622 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 2.3264 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 -0.0823 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 1.5186 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 0.4701 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -0.6006 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -1.9051 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 1.4597 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 -1.5954 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6328 -2.6413 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3209 -3.7011 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 -3.0324 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1649 -0.9308 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 -2.2006 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -0.5565 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2950 0.9228 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8581 -0.5781 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 0.7620 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -2.2922 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 M END > 69067834 > 0.8 > 10 107 146 82 73 105 102 32 65 127 113 128 21 135 110 122 142 118 141 35 68 92 18 138 9 66 38 64 95 61 26 59 78 144 112 81 51 7 28 136 34 121 86 83 84 15 74 71 125 40 70 143 133 12 123 54 76 14 89 57 31 130 145 25 44 16 98 90 134 8 30 120 29 56 3 140 75 79 80 150 55 131 19 101 148 49 139 20 22 69 117 33 87 4 48 41 124 111 99 60 93 96 147 104 132 52 43 39 94 119 23 137 50 149 129 17 5 58 88 126 116 72 45 108 77 13 63 27 36 46 114 103 109 91 42 106 47 100 24 11 115 37 62 53 97 6 2 67 1 85 > 23 1 -0.18 12 0.57 13 0.1 14 0.33 16 -0.15 17 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.18 3 -0.84 37 0.15 38 0.15 4 -0.66 45 0.36 46 0.36 47 0.15 48 0.15 5 -0.99 6 0.37 7 0.3 8 0.37 9 0.3 > 5.2 > 8 1 2 acceptor 1 3 cation 1 5 cation 1 5 donor 3 15 18 19 hydrophobe 3 6 10 11 hydrophobe 6 13 16 17 20 21 22 rings 6 3 4 6 7 8 9 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 041DE43A0000000A > 73.8582 > 40.595 > 11045977 3 17632572760130061834 12596602 18 15769486612560227994 12633257 1 15338840919168579027 12969540 114 15140683609147462386 13288520 33 18411140225376901379 13544653 18 18202281428802036307 13583140 156 17275094012111226232 13782708 43 18271807870639664542 14251764 75 12832815171057823647 14787075 74 18200025282650525856 15183329 4 11602811381550685050 15788980 27 18260831492401565345 15848700 24 18186800279751080744 15880784 105 17846778541811999306 16752209 62 16950275166469078192 17349148 13 17821730528896459450 17357779 13 18040429997115267164 17492 89 18192998342645322803 17959699 21 11530487731336997838 1813 80 18113058237819834452 18186145 218 17313381292419084849 18222031 100 18260544533295079600 18927931 339 18334863809465806603 19141452 34 18343305860176023555 193927 3 18335426819696443515 19784866 170 12751251306368656395 200 152 17385727954920045800 21069387 34 18261960759794922025 21267235 1 18261119582155406795 221490 88 18263087780609062323 22224240 67 12823290191703044661 22393880 68 17822557396211366303 23379529 103 18119817060524710203 23402539 116 18259984838721088174 23557571 272 18060143094024669777 23559900 14 18342451526361032400 26918003 58 17561083583602155003 2838139 119 10881403157713555362 3268164 11 17822286847220078133 5104073 3 18131630080266682858 7495541 125 17346593110530187978 9709674 26 18116439326316998945 > 433.81 12.38 2.28 1.3 6.1 0.03 -0.28 -7.97 -0.09 -1.32 -0.49 -0.48 0.02 0.17 > 885.111 > 253.3 > 2 5 10 $$$$