3239208 -OEChem-05062403163D 46 49 0 0 0 0 0 0 0999 V2000 -3.1507 0.5963 -2.2026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -3.5686 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 -2.6382 0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 0.3500 0.4127 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 0.9965 -0.5644 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 -2.4577 -0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 -1.0660 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -3.1863 -0.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 -0.5221 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 -1.0285 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 1.7121 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -0.0298 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 2.0918 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 -1.9561 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 2.6170 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -1.4227 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 3.4509 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4921 -2.4960 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 3.9655 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 4.3770 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 -1.8574 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 -1.4839 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -0.3934 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 0.5759 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7645 -0.4011 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 1.5794 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7177 0.6026 1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 1.5927 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 0.0471 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -1.3389 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 -1.5474 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 -0.1743 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 -2.7978 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 -1.4176 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 2.3025 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 3.7806 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -3.1557 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 -3.0706 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 -1.6815 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 4.7066 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 5.4323 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -0.0658 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -1.1661 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 2.3585 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3394 0.6134 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6139 2.3742 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 22 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 16 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 3239208 > 0.8 > 1 107 143 73 43 103 64 130 15 30 68 49 96 62 146 141 27 72 129 79 66 111 98 44 69 100 95 51 34 29 92 26 25 121 148 134 50 71 41 114 53 23 145 55 28 87 33 90 113 48 70 137 109 59 60 88 39 108 57 42 63 138 102 24 99 20 52 56 106 81 37 38 47 32 61 74 21 22 115 124 89 54 35 126 127 122 14 112 133 128 75 85 91 120 84 82 83 3 144 105 76 140 46 117 147 125 97 17 123 40 9 104 93 101 116 77 135 94 18 119 65 16 78 139 110 19 142 136 8 13 67 118 132 5 58 80 45 6 7 131 31 11 12 10 4 86 2 36 > 34 1 -0.18 11 -0.15 12 0.19 13 0.23 15 -0.15 16 0.29 17 -0.15 19 -0.15 2 0.24 20 -0.15 21 0.35 22 0.54 23 0.09 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 35 0.15 36 0.15 4 0.05 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.41 7 -0.49 8 -0.41 9 0.26 > 7 > 9 1 18 hydrophobe 1 3 acceptor 1 6 acceptor 1 7 donor 3 4 5 12 cation 5 2 6 8 16 21 rings 5 4 5 11 12 13 rings 6 11 13 15 17 19 20 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00316D2800000001 > 55.0662 > 45.778 > 10074138 170 15882331324490464419 10906281 52 18043529628839191328 1100329 8 18411418414624723714 11370993 144 18334574676852622341 12035758 1 18337942420944076674 12107183 9 18412827962598198875 12166972 35 18272085011318673051 12403260 363 18268700787606638903 12422481 6 18046878693548962112 12596602 18 13912332252368755951 12633257 1 18408602557061788999 12788726 201 18044090151920059618 12925494 130 18336830767940452025 13140716 1 18409169952127169507 13402501 40 18261392183381641031 13583140 156 17241863511198120105 13590594 115 18337394829525161224 13757389 114 16605768847856940412 14020679 6 17967816076280467890 14117953 113 18268430140395280445 14466204 15 18337952273013478202 14790565 3 17686623854742603860 14849402 71 18337681892016706416 14918310 93 17057816101032947054 14955137 171 18336272253880527978 15042514 8 18049435947388995826 15081414 286 18269561533016655383 151778 21 18336551624407893517 15475509 8 18129680599306817942 1601671 61 18410291372362315674 16087824 20 18266179418312541552 16112460 7 18341902874338240248 17492 89 18266177429484474179 20286276 3 18193842767554615682 20715895 44 18340485578565490745 20739085 24 18334862722760193268 21304253 13 18341611495688534480 21709351 56 18413101762785174335 21792961 116 17969780766405276846 23559900 14 18341607140122516304 24771293 8 18200858661647400546 3178227 256 18336554828305290490 335352 9 18411136905114312102 474 4 18413669102474402515 5104073 3 18335983181027426819 57724786 102 18411138077603616385 6086070 43 18117813599967210375 633830 44 18202005472969181757 6371009 1 17835784671264879685 > 541.45 13.23 4.93 1.13 5.29 2.93 0.19 -1.68 -2.75 -6.27 0.35 1.31 0.22 0.5 > 1172.84 > 297.6 > 2 5 10 $$$$