114924 -OEChem-04262415393D 51 50 0 0 0 0 0 0 0999 V2000 6.8886 -0.9836 0.5008 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3605 2.5280 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3724 0.6033 0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -0.5855 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4404 0.1409 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 -0.2182 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.2713 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -0.9261 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 0.3569 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -0.5019 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3594 -0.0025 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -1.2341 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5704 0.6128 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -0.7947 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9009 0.2572 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -1.5509 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1070 0.8849 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1348 0.4991 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4003 1.1858 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 -0.3533 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 -1.6687 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 1.2238 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -0.0640 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -0.4650 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 0.8673 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -1.3629 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 -0.0186 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 -2.0115 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -0.6922 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 1.4482 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0642 0.0624 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 0.5805 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -0.7129 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3398 0.3292 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4680 -1.0939 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -2.3138 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 -1.0654 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4584 1.7039 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5906 0.2765 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -0.9460 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 0.2829 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8794 0.5812 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0242 -0.8324 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 -2.6198 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -1.4406 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1823 0.5545 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0281 0.5982 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0359 1.9771 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 1.1831 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2193 0.2427 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1950 2.9635 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 51 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > 114924 > 1.2 > 1 51 50 65 75 41 44 21 102 40 82 6 36 39 71 57 52 88 46 60 79 20 76 91 17 26 19 93 72 55 90 69 28 103 83 96 25 35 33 77 74 16 97 24 10 66 58 5 38 86 99 92 94 68 48 34 12 85 70 73 100 101 27 84 32 43 22 59 62 53 45 3 23 49 47 14 89 81 64 78 80 37 98 87 56 42 31 8 13 15 63 9 95 30 2 11 29 67 61 18 7 4 54 104 > 7 1 -0.46 16 0.23 18 0.29 19 0.66 2 -0.65 3 -0.57 51 0.5 > 15 > 4 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001C0EC00000001 > 5.4934 > 20.355 > 106641 1 17894632552534162663 11211813 74 17774998034059285352 11315181 36 18272374170735759083 11638347 137 12829203374122674552 12838862 33 16153702138024921779 14251764 18 17846780689216279147 14251764 46 18335421253640211515 14344974 52 17274815904325234185 14428016 248 18202849842634600297 15061470 23 18408884011344846133 155225 1 18412262861858003544 15690457 1 8142086451156036872 15773216 30 15123243073976825436 16120349 18 18409728482744054476 20812841 46 17894908530416958248 21095086 128 9871749092036837879 21150785 3 17561084713700760526 21362267 2 18336532902308587701 21362267 313 18191299382400097339 21792934 111 16588024619346954852 22224240 67 17603304847315548594 232437 2 18335701611720099683 23521765 1 18342174441537139115 246663 6 11959731577346462918 28498 318 10592046851763809642 335352 9 17489301993570195447 33684 2 17561361756013116043 59520757 100 15267050502150750364 59521506 201 17271431720693143032 59682541 35 17603308154677119435 67123 10 18411136935769725079 8209 1 17632293455066727739 > 383.12 42.07 1.42 0.73 37.48 0.55 -0.01 19.56 -0.83 -4.17 0.1 0 -0.03 -0.72 > 683.856 > 247.3 > 2 5 10 $$$$