16734834 -OEChem-04252407583D 71 73 0 0 0 0 0 0 0999 V2000 7.7091 -2.0240 -2.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4908 2.7370 1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 0.0342 2.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 -0.3986 0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 1.7753 -0.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 -1.4306 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 -0.8771 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1446 0.2556 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 0.6906 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 -1.9474 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9741 -0.8826 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6652 -0.9998 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7306 0.5335 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 2.0291 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5806 -2.2140 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4253 1.0989 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -1.4112 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 0.1331 1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 -0.4060 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 -3.3678 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4847 -1.4641 -1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 1.8598 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -0.8621 2.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1607 -1.4575 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 2.5365 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 3.1221 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 -0.3595 2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 -0.9549 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 3.5654 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 3.8583 -2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -4.6667 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5999 -2.4980 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9819 3.9926 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 -2.2799 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 -1.8379 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -0.5018 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 -0.0256 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -2.3594 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -2.7943 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0272 -0.6698 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 -0.9927 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0063 -1.8295 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -0.2918 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 0.1119 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 0.7601 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 -2.1065 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 -2.4499 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2738 1.0361 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 -3.5022 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5259 -3.1310 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6989 -2.2224 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 -0.6142 -2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1490 1.7405 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 2.3081 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 -0.8166 3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1791 -1.8832 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 2.2917 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 3.3521 -3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 0.0711 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -1.0150 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 4.1882 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 4.6945 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2075 -4.5740 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7581 -5.4782 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0708 -4.9481 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5679 -2.9086 -3.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3434 -1.6788 -4.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8494 -3.2917 -3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1562 4.6262 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 4.4836 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9291 3.8663 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 33 1 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 21 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 22 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 31 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > 16734834 > 1.2 > 1 106 105 48 57 88 16 13 66 59 47 83 77 64 49 100 24 65 42 101 74 43 79 110 44 63 25 69 90 84 102 50 11 54 23 104 68 70 91 99 103 38 61 27 55 97 31 58 17 95 80 28 87 98 7 86 89 32 22 34 21 85 73 18 46 35 39 8 62 19 37 36 60 41 72 82 112 108 10 71 81 5 15 78 109 33 96 75 53 14 12 29 93 94 30 67 45 20 52 2 56 9 92 76 107 51 3 111 40 26 6 4 > 38 1 -0.56 10 0.14 11 0.18 12 0.27 13 0.27 14 -0.2 16 -0.15 17 -0.14 18 0.57 19 0.09 2 -0.56 21 0.28 22 0.28 23 -0.15 24 -0.15 25 -0.18 26 -0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 32 0.28 33 0.28 4 -0.81 48 0.15 5 0.33 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 8 -0.18 9 -0.24 > 15 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 cation 1 5 cation 5 5 8 9 14 16 rings 6 17 19 23 24 27 28 rings 6 5 14 25 26 29 30 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00FF5A7200000001 > 73.0933 > 45.772 > 11315621 246 18412262844251289103 11477941 20 18261386754806664965 11991303 11 17917700323243475454 12013929 27 17917717894218349502 12440610 7 17822298994011058426 12655364 131 14273995711642174433 14143925 63 18114189691441859332 14347424 109 12035718839407395066 14739800 52 17605256416204246536 15198563 99 18261104197920585295 15264996 44 18264499545435262452 15537594 2 14549017663035153423 15684393 108 16988846107375257432 15968369 153 18334292102264226484 19053607 189 17314226670895767148 20511986 3 16734936845330499893 21344244 246 17755858972629970695 23516275 100 18261946475209963188 255183 451 17977093880746654399 2838139 119 18116418272529810136 4017518 198 17038666332245732837 497634 4 18131070407752784987 9981440 41 17313668118972786297 > 651.55 22.86 5.06 2.67 37.89 2.19 -1.24 -6.18 -10.72 -3.85 -2.69 3.88 -0.3 7.15 > 1349.896 > 374.6 > 2 5 10 $$$$