72513470 -OEChem-04192413283D 81 84 0 1 0 0 0 0 0999 V2000 0.8214 -1.2863 -4.7200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -0.6676 1.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -2.0916 2.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 2.4816 2.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 6.2926 0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8735 -0.8179 -2.8091 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1570 -1.3013 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 -0.5192 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 -2.8648 0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 -0.6040 2.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 2.2386 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6173 -0.2464 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 0.8074 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 -1.6391 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 0.7529 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 -1.6429 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1096 -0.2329 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 4.0195 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 0.3912 1.4019 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2702 0.1918 2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -0.9414 2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 3.6605 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 1.7915 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 -0.4957 0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6926 1.3810 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 0.0263 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 5.5353 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 3.2205 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 3.6285 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4785 -0.8437 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -1.7720 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 1.8929 -2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 -0.7871 -2.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 1.0733 -3.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -0.2683 -3.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.7207 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -3.0031 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -2.9003 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -4.1827 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -4.1313 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 -0.3088 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 -4.1163 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4482 0.0097 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 1.8106 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 0.6358 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8965 -2.3861 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 -1.9454 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 1.4973 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7425 1.0246 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3288 -1.4395 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 -2.6308 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1924 0.8024 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 -0.7693 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 0.3003 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 4.2053 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 4.0564 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -0.1029 3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 1.0947 3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 0.2651 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 5.8290 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 5.8019 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 3.3810 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.1494 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 3.5474 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 3.9545 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 4.1097 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 2.5468 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 2.9119 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -1.8360 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 1.4939 -4.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -3.0703 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 7.2312 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7649 -1.2098 -2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -5.1410 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 -5.0873 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 0.7587 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 -0.8550 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 -0.5899 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 -3.8998 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2515 -4.7373 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 -4.6387 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 72 1 0 0 0 0 6 30 1 0 0 0 0 6 73 1 0 0 0 0 7 30 2 0 0 0 0 8 36 1 0 0 0 0 8 41 1 0 0 0 0 9 38 1 0 0 0 0 9 42 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 30 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 72513470 > 1.2 > 6 131 33 91 46 99 25 30 22 124 130 126 108 58 65 69 118 11 67 43 87 80 86 103 13 18 110 85 55 44 77 66 17 113 48 97 63 50 71 53 57 29 51 132 19 10 129 78 104 64 72 15 37 109 75 90 123 39 12 36 76 115 31 102 74 68 32 120 81 70 49 54 94 59 24 38 111 128 27 116 106 100 52 61 82 60 26 4 95 88 93 89 20 40 112 3 42 45 35 114 84 5 79 83 9 96 105 23 7 122 28 73 56 121 16 92 62 14 47 127 34 117 125 21 119 101 8 98 1 107 2 41 > 44 1 -0.18 10 -0.66 11 -0.48 15 0.3 16 0.3 17 0.06 19 0.34 2 -0.56 20 0.06 21 0.57 22 0.3 23 0.57 24 0.57 25 0.12 26 -0.14 27 0.28 3 -0.57 30 0.66 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 0.18 36 0.08 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 0.28 5 -0.68 6 -0.65 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.4 73 0.5 74 0.15 75 0.15 8 -0.36 9 -0.36 > 13 > 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 18 28 29 hydrophobe 3 6 7 30 anion 6 10 12 13 14 15 16 rings 6 25 26 32 33 34 35 rings 6 31 36 37 38 39 40 rings 7 2 11 19 23 24 25 26 rings > 42 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 045277BE00000006 > 149.9646 > 76.203 > 10764073 3 17460849990648999544 10985338 1 18128541654951197533 10985338 8 16519080996626239652 11115154 58 18189896410306486385 11582403 64 17339869747218719508 11720765 8 18336819815124195225 11763715 3 17977977612594045134 12156800 1 16009291142323441140 12166972 35 18272081683120263107 14068700 675 18129941174228822595 14415360 78 18049442849465621380 17809404 112 16414644727355759059 19315092 285 18130783491205659333 22121540 332 17604409895013497893 23559900 14 17821734966135856535 24941158 1 18191842665708904197 4015057 19 18334587819019636067 44802255 64 17397564468092657028 469060 322 15479826703392739312 513532 50 17749657584946141353 57527293 21 17770803225073105850 59444896 2 17630594829396649036 6004065 56 18408319982083548739 6669772 16 17981057610835834776 > 809.29 14.12 6.39 3.47 27.72 7.54 3.57 -14.32 3.99 -12.57 -2.18 2.4 -0.38 -0.33 > 1704.197 > 454.3 > 2 5 10 $$$$