5353272 -OEChem-04262422133D 55 54 0 1 0 0 0 0 0999 V2000 6.2219 -0.7304 0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7714 1.7756 0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 2.1901 0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 2.4112 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 1.6919 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 3.3524 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 0.7408 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 2.6447 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0445 1.3683 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 0.0005 -2.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 2.0420 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9558 -0.1280 0.8869 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7772 -0.4352 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -1.9104 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -0.8042 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 -0.0317 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -2.2642 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -3.5798 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6604 -3.2207 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.5166 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -2.8559 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -2.1572 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 1.4168 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 2.9935 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 1.6664 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 1.1119 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 2.4370 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 4.1546 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 3.8416 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 1.3089 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 0.0104 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 2.6362 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 1.8374 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 1.5168 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 2.0531 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -0.6098 -2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 -0.6616 -2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.7031 -3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 -0.2770 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 -0.2461 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 0.2017 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -2.1008 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 -2.5460 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -0.7005 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9051 -0.6457 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4280 -0.1836 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -1.6743 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 -3.4259 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 -4.6537 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 -3.8032 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -1.6261 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -0.5765 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 -2.9639 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 -2.0527 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9321 2.7191 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 52 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 2 0 0 0 0 15 44 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 5353272 > 1.4 > 2 76 16 102 68 38 99 44 63 57 113 40 28 67 58 56 22 85 47 100 54 139 6 108 42 134 10 89 107 15 98 129 17 77 91 72 136 37 115 137 1 59 128 3 117 109 116 141 111 46 55 97 73 84 53 71 61 25 18 86 35 78 29 24 19 131 105 80 110 33 132 36 140 26 75 106 119 43 32 20 88 5 51 48 49 83 9 50 126 60 34 69 23 41 103 125 66 7 133 82 74 122 45 39 114 90 121 135 94 112 93 96 30 21 52 64 127 101 87 79 11 130 8 118 27 81 120 95 70 92 62 124 13 104 31 12 65 138 123 4 14 > 28 1 -0.68 11 -0.29 12 0.42 14 0.14 15 -0.29 16 0.06 17 -0.29 18 0.28 19 -0.29 2 -0.65 20 -0.15 21 -0.29 22 -0.15 23 0.66 3 -0.57 32 0.15 35 0.15 44 0.15 47 0.15 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.5 6 0.14 8 -0.29 9 0.14 > 14 > 8 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 13 14 16 17 hydrophobe 5 4 5 6 7 8 hydrophobe > 23 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 0051AF3800000002 > 9.9506 > 40.654 > 10006869 2 18120646942362969459 10708813 3 18122632922597830970 10764073 3 18409167684046691453 12107183 9 18409449202042081681 12422481 6 17967813855512732599 12467345 10 18411421721813008009 12633257 1 18409162242523788078 12717326 135 15576666199770287573 13402501 40 18335702693623960323 13583140 156 17485647383537547889 14020679 6 17749115525355251203 14117953 113 18340489959057014310 14790565 3 17398677187103421548 20429552 37 18410014312469235661 21585483 110 18262227821130659725 3117164 225 18338797930594234884 338550 245 18262523709637911332 44575985 128 18055042572476212871 56638632 10 18341883087745602117 7064713 232 18268142231324997058 > 455.72 12.9 4.63 1.4 6.76 1.09 -1.14 -6.41 6.63 0.36 -0.17 0.47 -0.17 -0.25 > 860.496 > 280 > 2 5 10 $$$$