70789813 -OEChem-05052407353D 57 58 0 0 0 0 0 0 0999 V2000 5.5394 -0.4714 -0.8442 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 3.8766 0.4682 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 -1.1646 -2.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 0.5276 -0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 -0.4048 -0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 -1.6479 0.4219 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 1.9081 0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 1.4135 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6158 -0.6290 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0841 -0.6399 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2418 -2.0201 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4210 0.7230 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7621 -1.9571 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -2.9091 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -1.1565 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 0.2909 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 1.4108 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.2199 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 1.5091 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3947 -3.3315 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 0.6616 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 -3.9292 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3068 -2.0985 2.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 2.0198 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.3892 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 2.1358 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 2.2285 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 3.4851 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0023 0.0154 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9256 -0.1753 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7046 -1.3321 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7771 -1.0556 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8229 -2.6791 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9831 -2.4543 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 1.4281 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 1.1202 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0203 -1.5465 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1853 -1.2837 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -2.7230 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.3258 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -0.1682 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 -1.0652 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 1.8215 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 -1.0896 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1830 -3.7557 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4810 -3.2633 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0155 -4.0224 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 -4.1449 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -4.8664 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 -3.5861 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8354 -3.0810 2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -1.6759 3.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3312 -2.2504 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 2.8787 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -0.0243 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 2.7044 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 4.2568 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 5 21 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 7 56 1 0 0 0 0 8 26 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 21 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 23 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 18 25 2 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 28 57 1 0 0 0 0 M END > 70789813 > 1 > 2 73 41 51 75 52 9 17 11 5 70 14 55 40 38 80 68 72 62 33 61 69 35 32 20 57 56 85 3 8 29 53 50 16 28 27 36 76 65 39 86 42 44 58 83 47 78 46 23 79 45 26 71 74 67 63 64 77 18 12 43 10 84 7 60 15 13 22 54 66 37 6 48 4 49 25 34 81 19 30 1 24 82 59 21 31 > 27 1 1.45 12 0.06 14 0.36 15 0.36 16 -0.01 17 -0.15 18 -0.15 19 0.05 2 -0.08 21 0.57 24 -0.15 25 -0.15 26 0.17 27 0.44 28 -0.11 3 -0.65 4 -0.65 43 0.15 44 0.15 5 -0.57 54 0.15 55 0.15 56 0.37 57 0.15 6 -0.85 7 -0.49 8 -0.57 > 12 > 8 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 8 26 27 28 rings 5 9 10 11 12 13 hydrophobe 6 16 17 18 19 24 25 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04382AB500000002 > 35.1205 > 40.615 > 10411042 1 18341618126892212269 12061779 8 12678308670159084634 125118 31 10231758894501282763 12539765 74 11241964863839417185 12661589 4 18271253703815288462 13248334 5 18052258698549611689 13692115 27 18410853270745536633 13782708 43 18261671476320143853 13944108 23 8430317939715133286 14026016 60 16733250284245057739 14216079 64 18411419531912124703 14347332 77 18261672554462631272 14428016 204 11095884882996885739 17134984 74 18333732420959823242 18393751 57 12103851151164637873 19301679 30 18271811177173041421 19841028 212 18335419045874346283 20028762 73 18337953372947826586 20165401 70 18128536154201027495 2026 5 18187357697950837827 20721686 124 12252165381861973017 20721686 146 12252772365143763654 21130935 74 18200032828876123890 21197605 99 18342459214648359014 21267235 1 18272377490123363341 21585483 132 17824536383945585122 23522609 53 18052014413146064792 23569914 152 11458973206355320024 23569943 247 18338521816565210339 2838139 119 9655291493208846160 3711267 37 11314302829242782359 406291 66 18334289838721425035 439807 62 18334015017128616087 5104073 3 17845088459887231688 5470011 282 16950572124929316079 5718773 13 18410009919065676131 57676310 82 17772458248204256616 59682541 52 14634863120227363848 > 551.37 27.68 4.58 1.32 69.39 0.16 0.51 38.21 1.78 0.66 0.75 -3.71 0.86 -1.3 > 1096.317 > 328.5 > 2 5 10 $$$$