3017 -OEChem-09042105003D 40 40 0 0 0 0 0 0 0999 V2000 1.7791 0.7984 2.3005 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 0.1338 0.4713 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -1.0792 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 1.2153 -0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.4298 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 0.1708 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 -0.8454 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 1.4803 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 0.1851 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 2.5989 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 1.9430 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 -1.0163 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -2.0014 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -2.1473 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 -3.1695 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 2.4618 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -1.6370 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 3.2690 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 -1.9305 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 1.3371 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 2.8356 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 3.5141 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 2.2988 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 1.1705 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 2.8531 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 2.1552 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -3.0862 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 -3.9867 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -2.9001 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 -3.5230 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 3.0108 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 2.2879 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 -1.5349 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -2.4534 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 4.2394 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 2.7311 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 3.4325 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 -2.8582 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -2.0205 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 -1.1122 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 12 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 3017 > 0.8 > 1 15 90 71 28 16 72 20 13 56 50 110 26 6 40 37 98 63 25 47 67 84 42 22 92 54 2 24 100 9 18 27 88 4 66 68 69 32 3 111 97 61 10 104 49 99 46 108 44 23 83 75 21 17 81 35 73 5 79 64 8 36 55 48 95 43 94 62 58 107 41 86 102 38 19 105 14 106 74 53 34 101 78 103 39 59 31 77 82 33 52 65 93 96 80 85 29 11 57 76 7 89 87 12 51 45 91 30 109 70 60 > 16 1 -0.68 12 0.39 13 0.17 14 -0.15 15 0.14 16 0.28 17 0.28 2 1.49 27 0.15 3 -0.35 4 -0.55 5 -0.55 6 -0.62 7 -0.62 8 0.14 9 0.48 > 7 > 3 3 6 7 9 cation 3 8 10 11 hydrophobe 6 6 7 9 12 13 14 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00000BC900000001 > 22.8806 > 15.223 > 10382601 240 17400096174849932857 13009979 54 18341621420872710864 14115302 16 18201726115221684129 15099037 8 18338232777311956807 15442244 35 18409449185209878094 17492 89 18337670939908637094 17804303 29 18273210872544617794 20600515 1 18058174930030641172 20671657 1 18335995241380301172 21033648 29 18055054480996698177 21501502 16 18340212993395044295 21524375 3 18270681940282565283 23557571 272 17986669483496710769 23558518 356 18337112366494728883 23559900 14 18340473581962079858 23598288 3 18059571421119056615 23598291 2 18335706061300437038 312423 11 18264218056871632779 350125 39 18341898484965552659 394222 165 16667658071760099536 4175511 71 18186806838023944492 4409770 3 17610886899554761436 53777708 50 18339369676735266660 633830 44 16950854622055482444 6992083 37 18337395928762059816 7164475 11 18339072821538834519 7364860 26 18193272116924513132 7615 1 18337957899346906213 7832392 63 18334854983392136332 81228 2 18268985561334101755 9981440 41 17541663154977618768 > 371.14 7.61 3.87 1.52 5.35 0.61 0.59 -3.61 0.07 -1.21 -1.8 0.4 1.35 -1.92 > 707.84 > 232.1 > 2 5 10 $$$$