70036941 -OEChem-04162414003D 83 86 0 1 0 0 0 0 0999 V2000 2.7123 3.0760 -4.5664 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 0.3391 0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 -4.0007 1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 -2.9226 0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1539 1.6398 1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 0.3625 -0.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 4.1467 2.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -3.2184 3.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1378 0.5803 -0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4270 -0.7145 -1.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -1.8265 -1.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 -1.0342 0.7851 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -2.9184 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -2.9751 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -2.8645 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 -0.6270 -1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 -0.8763 -0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0531 -1.6931 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -4.1881 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 0.7786 0.0452 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9887 0.6546 -1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -1.9647 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 -1.3446 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 2.1516 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 -0.7197 -3.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 1.7873 -2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 0.4195 -4.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 1.6699 -3.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 2.5154 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -0.5561 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 3.0504 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 3.7779 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -4.0510 2.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 4.3130 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 4.6767 1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -5.2947 2.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9994 -0.5675 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3159 2.0532 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9988 -1.1671 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3141 0.4920 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 5.4550 2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3129 -0.7071 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6282 0.9521 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6276 0.3527 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0325 0.8445 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8508 0.1430 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -3.1449 -2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -3.8783 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5414 -1.9474 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 -2.8540 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -0.6840 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -1.6678 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 -1.7297 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -0.7521 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 -4.2291 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0111 -4.2148 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -5.0987 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 0.1066 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -2.3979 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -1.2474 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 -1.6651 -3.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 2.7822 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 0.3112 -5.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 2.7954 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 5.0133 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 -1.8094 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 5.6733 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 -5.2875 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -5.3290 3.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 -6.1754 2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 1.1614 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 2.5278 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 2.7258 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7671 -1.9939 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 1.0059 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 5.5786 3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 5.5699 3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 6.2304 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0828 -1.1840 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 1.7771 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0387 1.9194 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5364 0.7060 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6668 0.1266 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 38 1 0 0 0 0 6 30 2 0 0 0 0 7 32 1 0 0 0 0 7 41 1 0 0 0 0 8 33 2 0 0 0 0 9 46 1 0 0 0 0 9 83 1 0 0 0 0 10 46 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 30 1 0 0 0 0 12 37 1 0 0 0 0 12 66 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 58 1 0 0 0 0 21 26 1 0 0 0 0 23 30 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 29 32 1 0 0 0 0 31 34 2 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 42 1 0 0 0 0 39 74 1 0 0 0 0 40 43 2 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 44 2 0 0 0 0 42 79 1 0 0 0 0 43 44 1 0 0 0 0 43 80 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 70036941 > 1.4 > 3 18 43 22 36 27 46 34 31 9 50 30 37 2 42 35 15 16 6 44 54 55 17 56 51 24 29 5 48 49 39 52 12 7 23 40 33 32 47 38 19 25 10 13 41 14 45 4 8 28 11 53 26 21 1 20 > 55 1 -0.18 10 -0.57 11 -0.48 12 -0.55 14 0.3 15 0.28 16 0.12 17 0.34 2 -0.56 20 0.57 21 -0.14 22 0.57 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.08 3 -0.43 30 0.57 31 -0.15 32 0.08 33 0.66 34 -0.15 35 -0.15 36 0.06 37 0.12 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 -0.15 43 -0.15 44 -0.14 45 0.2 46 0.66 5 -0.36 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.37 67 0.15 7 -0.36 74 0.15 75 0.15 79 0.15 8 -0.57 80 0.15 83 0.5 9 -0.65 > 14.8 > 15 1 10 acceptor 1 12 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 18 19 hydrophobe 3 9 10 46 anion 6 16 21 25 26 27 28 rings 6 24 29 31 32 34 35 rings 6 37 39 40 42 43 44 rings 7 2 11 16 17 20 21 22 rings > 46 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 042CADCD00000003 > 165.6729 > 76.205 > 11607047 191 18198896110411536368 12522641 24 18411696569834191059 13008946 170 18410295839080350503 14068700 675 18119826715985303070 23559900 14 17894920611632869891 3552219 110 18117560627126815818 376196 1 17127891593269790144 4066623 53 18339089194097325965 484985 159 8829691873271731672 9831232 110 17603590699586821883 9896288 288 17402322076770134320 > 885.74 21.08 6.91 3.8 93.4 1.03 3.03 0.21 0.85 -17.43 -7.1 -7.38 1.59 1.69 > 1881.194 > 492.2 > 2 5 10 $$$$