54676672 -OEChem-03282414513D 48 50 0 0 0 0 0 0 0999 V2000 -3.7858 -0.1883 2.8480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -2.5383 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 1.7030 -1.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 0.4889 -2.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 0.0813 -0.7671 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 0.0922 0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 0.9620 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 1.5167 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 2.4307 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 -1.2455 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -2.0957 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 0.5643 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 2.9566 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 -0.3618 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -1.6111 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 -1.7230 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -3.4029 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7291 3.8926 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 -3.0206 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 0.1240 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 -3.8611 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 0.4826 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 0.3969 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 0.9584 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 0.7869 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8609 1.3484 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5450 1.2627 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 0.4350 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 1.8026 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 2.0850 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 0.7207 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 1.8795 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 3.2731 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 2.1181 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 3.4917 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 -1.1224 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -4.1073 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5373 3.3796 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4238 4.7602 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 4.2558 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -3.3729 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 -4.8738 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 -0.2389 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -2.9197 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0721 1.0578 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4395 0.7262 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3709 1.7192 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5861 1.5664 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 44 1 0 0 0 0 3 12 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 54676672 > 0.8 > 1 72 46 47 68 32 96 56 97 49 25 33 84 11 50 29 12 88 48 69 94 38 27 98 93 34 95 89 53 66 22 14 73 35 80 87 4 45 74 64 59 75 40 6 13 21 16 36 79 3 65 63 42 55 71 5 39 70 10 20 41 44 7 77 83 31 24 62 23 19 90 76 61 58 60 8 43 85 92 37 28 81 17 54 2 51 18 78 9 30 86 82 26 52 15 91 67 57 > 33 1 -0.18 10 0.12 11 0.03 12 0.62 14 0.03 15 0.05 16 -0.15 17 -0.15 19 -0.15 2 -0.53 20 0.62 21 -0.15 22 0.12 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.37 44 0.45 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 6 -0.55 7 0.3 > 7 > 8 1 18 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 donor 6 10 11 16 17 19 21 rings 6 22 23 24 25 26 27 rings 6 5 10 11 12 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03424CC000000001 > 79.6012 > 40.621 > 10006869 2 18130505219542114449 10319926 262 16733257958924034792 11045977 3 17677625172296662731 11059845 2 13264330620699816855 11112241 14 18409168831304281553 11578080 2 18342739671226983098 12236239 1 17845364463027783367 12390115 104 18196941191632320620 12422481 6 17894627102125595272 12596602 18 18060425724742721475 13402501 40 17459764614170109643 13533116 47 18263651675671566347 13540713 4 17823964641782041588 13540713 5 18200008747095534334 13631057 29 18056469798097519447 13955234 65 18336263427754630370 14415360 78 17980175789404540604 14565420 104 18411418444879431616 14739800 52 17917422133879419720 14790565 3 17609523839774627020 14849402 71 18411141303962448816 15420108 30 18267573775609195646 15475509 35 16588579778520189618 15475509 84 18053386487450137408 15927050 60 18339921632111266766 17913733 40 18409167731497221768 19438510 23 17703511116356985504 1979834 28 18113905965585390484 21033648 29 17676483905233965445 21130935 74 18334867070242582083 21927370 108 17908982107407034802 22122407 14 18127986217508006849 22182313 1 17677319511799433278 23559900 14 17241622627931313855 23845131 108 18336263547887231146 244849 19 17460294582430991783 249999 5 18408884010690478146 283562 15 17834663169462882470 2838139 119 16773530957316709768 3178227 256 18334572409710932778 3411729 13 18411416220160043064 3421961 26 18115593625549731126 38570 142 18059305348148361012 5104073 3 18334860523979414331 5385378 56 18409443692342579168 563151 74 18410859871328821369 58807428 26 18261383508085760146 6679774 75 17603589664826504498 9896288 288 17829042462433340282 > 529.95 14.95 4.21 1.69 7.95 1.55 0.64 -15.78 6.04 -10.5 1.52 1.79 -0.61 1.46 > 1126.486 > 294.3 > 2 5 10 $$$$