51752502 -OEChem-04232402273D 61 63 0 1 0 0 0 0 0999 V2000 5.2616 1.5706 1.8991 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 -0.8357 -2.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 0.7042 -0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 3.1351 -1.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 0.9556 -0.9854 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -2.2594 -0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -0.2638 -0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3382 -0.9823 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -1.1337 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.9814 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -0.6792 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 -1.9615 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 2.0618 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -3.2189 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 -1.3550 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -2.8668 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6413 -2.3343 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 1.5314 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 -2.6374 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 0.3659 2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 1.9322 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 -2.8252 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -3.0574 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 2.7390 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -2.5314 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 1.4480 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 2.2940 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2460 2.6478 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 1.3911 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 1.3255 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 2.1714 1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 1.6872 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -0.0691 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 0.0293 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 1.6847 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 -2.2223 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -2.4101 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -4.1947 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 -3.2781 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -1.1236 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -1.8941 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -3.6104 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -3.3975 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 0.5720 3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 1.3151 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 0.0327 2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -2.0537 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -3.7852 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 -3.9073 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 -2.3938 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4377 -3.4297 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 3.5820 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -3.3056 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8127 -2.4992 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 -1.5660 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 1.1715 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 2.6772 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 3.4030 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6329 0.8611 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.9498 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 2.4537 2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 9 2 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 36 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 M END > 51752502 > 1.2 > 1 80 111 88 53 47 52 54 65 74 26 37 3 102 72 120 66 90 91 32 97 49 94 112 39 4 48 84 82 14 7 8 57 77 17 79 107 93 105 100 98 16 24 6 20 63 113 44 68 21 46 45 95 35 87 56 71 101 40 103 116 27 55 121 29 41 60 85 99 114 62 104 86 43 117 106 23 36 78 83 19 59 64 81 38 31 110 5 15 122 33 118 50 13 119 10 108 73 76 92 12 70 34 18 89 75 2 67 69 11 61 109 96 9 58 28 22 42 30 51 25 115 > 40 1 -0.19 10 0.48 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.15 17 -0.14 18 -0.04 19 -0.15 2 -0.57 20 0.14 21 0.09 23 0.14 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.28 30 -0.15 31 -0.15 32 0.19 36 0.15 37 0.37 4 -0.57 40 0.15 43 0.15 5 -0.66 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 0.5 8 -0.14 9 0.57 > 11 > 8 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 24 28 29 rings 6 21 26 27 30 31 32 rings 6 8 11 12 15 17 19 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315AE3600000001 > 74.6367 > 40.597 > 1100329 8 17264416431419436776 11115154 58 13480789452416855903 11578080 2 18340786874420275953 11680986 33 18409456864590376005 11763715 3 15574703733657463812 12035758 1 18120387466587966267 12422481 6 18263383502651664305 12608794 3 17837790936145413041 12788726 201 17899989510513202449 13140716 1 18336828589389167286 13583140 156 17917145112609714808 13965767 371 17624747540908898723 14178342 30 18408603699212256341 17980427 23 17058656144652635875 19301679 30 18189063160712824323 20600515 1 18122640348622633966 20764821 26 18186812348192548662 21033648 29 17915730075800242864 22182313 1 18340783610419100767 23419403 2 18341060618255276843 23559900 14 18335147444863477214 3459 110 18411419505557180906 404807 14 17123396381671623735 460360 51 18411991243023946902 469060 322 17911225432648254015 563151 74 17702359863305583088 57527585 103 17386013935497123347 > 623.7 9.81 4.62 1.9 3.4 1.46 -0.37 2.43 -3.81 0.78 0.05 0.28 -0.2 2.5 > 1330.826 > 348.2 > 2 5 10 $$$$