4706812 -OEChem-06191311263D 66 70 0 1 0 0 0 0 0999 V2000 -2.1200 -2.5685 -1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6267 -2.9450 -2.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1134 0.1206 2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 3.3792 -2.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 4.9892 -0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -1.3507 -0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 -0.5638 0.6551 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9046 -1.0469 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 -1.9385 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -1.3239 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -2.1694 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 0.9022 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 -0.6691 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 -2.3183 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 -1.3205 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 -2.2355 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 1.4675 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 1.7112 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 -1.0270 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 -2.2786 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -2.8550 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7501 -1.6498 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 -2.5604 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 2.8398 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 3.0834 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 3.6478 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -3.1005 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 -1.4211 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0551 -1.3253 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9188 -3.2343 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8706 -3.0639 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 -1.3843 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 -2.2056 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 5.8486 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 3.8242 -2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 7.1335 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 7.6087 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -0.8774 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 -0.3038 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 -1.5776 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -3.3359 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -2.1236 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 0.8560 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.2850 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -0.3188 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 -3.5632 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 3.6986 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -3.7704 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 -0.7760 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9353 -0.5964 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5008 -2.2236 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7505 -0.8901 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3856 -3.8302 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6976 -3.9156 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6366 -2.4962 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3854 -3.7029 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 -0.7157 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6843 -2.1769 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 5.3734 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 6.0518 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 4.5711 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 2.9768 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 4.2816 -3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 7.7121 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 8.5515 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 7.0710 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 24 1 0 0 0 0 4 35 1 0 0 0 0 5 26 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 21 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 22 2 0 0 0 0 19 45 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 28 32 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 36 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 4706812 > 1 > 2 20 46 56 16 19 5 38 40 39 1 36 53 10 31 47 55 50 58 29 52 37 13 28 8 51 3 21 24 32 42 23 54 17 12 49 4 41 33 44 11 48 25 34 26 30 14 59 45 9 43 18 27 57 15 22 6 60 35 7 > 50 1 -0.16 10 0.3 11 0.62 12 -0.14 13 0.47 14 0.14 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.14 23 -0.14 24 0.08 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 0.42 35 0.28 36 -0.29 37 -0.3 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 56 0.15 57 0.15 58 0.15 6 -0.66 64 0.15 65 0.15 66 0.15 7 0.58 8 -0.12 9 0.09 > 8.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 37 hydrophobe 1 4 acceptor 1 5 acceptor 5 6 7 8 9 11 rings 6 1 8 9 13 15 16 rings 6 12 17 18 24 25 26 rings 6 15 16 19 21 22 23 rings 6 20 27 28 31 32 33 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0047D1FC00000002 > 112.9256 > 55.946 > 102385 1 17760089918453614058 10930396 42 18262779857994461650 11062273 23 18118391848456567762 11331351 85 18272939293061676939 11411753 29 17749393728590540547 11991303 11 17464526508449923054 12166972 35 18343020038513685123 12516196 113 18409166606401173178 12788726 201 18116144481450669570 13540713 5 17843121674161636247 13590594 115 18410296900074403107 13692114 37 17112690389733032801 14068700 675 18130791170064223491 14394314 77 18339364063345770043 14415360 78 16616192707391949722 14849402 71 18267307723416719035 15021287 119 18412547635153696707 15064981 194 18120381956746728244 15198563 99 18340201874109766022 15347591 1 18194965378307936779 15439362 3 18048876587221229241 15980000 95 18410578392226286108 16114785 44 17765996095522653585 17980427 23 17703789245243234751 18336668 15 18273496780017476387 18365409 1 17975696091206589965 19319366 153 17045697708635511574 20238998 120 18410570682342920476 23559900 14 18264207096553411547 23845131 108 17402049990149294440 25019877 29 16702021984836546086 283562 15 18188773812987284850 3380486 145 18195263130360633075 3627633 1 18338235955777763820 4408954 87 17552092701678148441 4409770 3 18048311150344613167 5219985 9 18408324380493978306 6058803 2 17842277262074026247 6086070 43 18263063497566136383 6697151 62 18263342828905896723 9962374 69 18269270339426545063 > 727.12 14.89 9.67 1.59 7.9 29.73 -0.28 -28.62 3.38 -1.28 -2.18 -0.69 0.4 0.41 > 1597.342 > 393.3 > 2 5 10 $$$$