54722000 -OEChem-05092402053D 50 52 0 1 0 0 0 0 0999 V2000 -3.3756 -1.1512 -1.8303 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.1171 -1.9025 1.3535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3791 2.5305 0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 1.7346 2.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 -2.2731 -0.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 -1.5926 -2.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 0.7980 0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 0.3744 0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -3.2688 -1.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 1.7034 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 2.4976 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 -0.6012 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -1.4761 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 1.3288 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 3.4815 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 1.5416 -2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 0.3759 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 -0.9427 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 -1.1261 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -2.8549 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 0.9132 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 -2.4944 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -3.3594 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 0.6581 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 0.0415 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 1.5772 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3465 0.3439 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 1.8798 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 1.2631 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9814 1.2664 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 2.4252 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 3.1010 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 4.0576 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 4.1898 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 2.9590 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.9100 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 2.1004 -3.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 0.8893 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 -0.5362 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -3.5776 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 -2.8824 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 -4.4261 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -0.2951 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -2.4686 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 2.0999 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0403 -0.1172 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 2.5953 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9144 1.4988 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -3.2232 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 -4.1230 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 14 2 0 0 0 0 4 21 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 54722000 > 0.8 > 1 137 113 32 107 102 143 11 68 103 8 53 147 26 149 85 54 123 42 112 152 96 119 33 84 95 131 77 35 138 133 140 22 67 55 63 31 78 99 91 97 144 6 98 56 128 124 18 130 57 118 134 101 80 108 50 146 88 126 14 132 104 89 9 90 52 120 64 27 12 145 46 65 59 109 17 151 136 127 121 34 40 39 60 114 3 47 71 75 49 125 2 30 36 92 44 100 28 135 25 83 5 106 21 110 86 111 62 61 116 94 10 93 69 23 66 4 24 73 38 45 150 122 43 41 117 70 142 87 115 15 139 20 29 141 79 58 129 76 74 19 37 48 148 72 81 82 13 7 51 16 105 > 38 1 0.49 10 0.3 12 0.12 13 0.03 14 0.62 17 0.03 18 0.05 19 -0.15 2 -0.53 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 0.12 25 0.06 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.45 45 0.15 46 0.15 47 0.15 48 0.15 49 0.36 5 0.05 50 0.36 6 -0.5 7 -0.48 8 -0.55 9 -0.82 > 7 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 8 donor 3 11 15 16 hydrophobe 6 12 13 19 20 22 23 rings 6 24 25 26 27 28 29 rings 6 7 12 13 14 17 18 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 0342FDD000000001 > 93.7628 > 40.621 > 10369192 42 16881355732966874284 10622 236 17986926658029236775 10759866 29 18411419552548464183 11049842 53 16912313307364537541 11578080 2 16879661308513138518 11796584 16 17275385421542386765 12236239 1 18129661889943986545 12616971 3 18411700946252949561 12788726 201 17703239429294296433 13726171 33 17630626697663913385 13782708 43 17023200296766779379 14068700 675 18197498429532335736 14289585 56 17898010131520755926 15021287 119 18190745228117444915 15250474 111 18272639178016858455 15537594 2 18201725102173436721 1813 80 18048887294870344214 19309040 13 17970938702093301317 19319366 153 18407759231427377683 20511986 3 18200015270765228121 20554085 129 18200027478202305856 20600515 1 16558463098304651625 20612939 158 18334580109622177137 21033648 144 17315072405437645924 21033648 29 15791726408363649637 21033650 10 16414657963638150017 21781055 127 16772409322559928665 22393880 68 18058454368665709660 23522609 53 18129125389085691049 23557571 272 15625663787028813280 23559900 14 18260556597810644378 24771293 8 18411689986430015712 3004659 81 18271241616901233754 312425 83 18041260111467700453 338550 245 18129380393466357551 46194498 28 17895193272829865148 463206 1 18411698785747249738 5081480 168 17677057836885935150 5912855 24 18268434701782501963 6034566 193 17389402707158180308 633830 44 17967532359209060657 7471813 234 18338516314448041088 9981440 41 17764572614279424840 > 556.37 12.46 3.92 1.91 8.98 0.77 -1.1 -2.5 -3.36 -5.31 -1.02 0.98 -0.38 -4.45 > 1182.035 > 311.6 > 2 5 10 $$$$