40490646 -OEChem-04242421423D 54 53 0 1 0 0 0 0 0999 V2000 -3.2934 -0.1263 -1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -2.8780 0.2381 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4147 -3.0032 -1.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 0.6839 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 0.9582 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 0.8106 -0.7527 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3605 2.3616 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 0.5328 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 2.5524 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 2.2957 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -2.6387 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -2.4296 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 1.7878 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -2.6143 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 -2.4953 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 2.7238 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -0.1174 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 -1.5190 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 1.1989 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 2.4690 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 0.8575 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 1.4462 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -2.8567 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 1.3678 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 -0.3344 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 0.7889 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 0.2112 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 1.8137 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 3.0930 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 2.6277 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9273 -0.4885 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3514 1.2341 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5550 0.6176 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 2.8950 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 2.4413 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -0.0159 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -1.8571 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -3.5978 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 -3.2175 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 -1.4817 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 1.6193 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 0.7973 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -1.6444 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -3.3815 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -3.4603 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 3.7059 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -0.0889 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 0.2002 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 -1.7809 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.8406 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 0.3954 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 3.2648 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 1.0798 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 2.1268 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 23 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 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 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 CHG 1 2 -1 M END > 40490646 > 1.6 > 2 67 34 75 12 22 49 59 90 87 28 65 23 51 18 55 72 46 78 41 83 79 84 89 5 17 24 29 61 80 38 16 4 92 39 47 7 86 50 21 74 76 71 56 58 19 33 81 42 3 63 70 27 30 45 8 13 60 54 66 44 93 68 10 82 62 91 52 57 14 6 64 25 85 26 9 32 15 20 37 88 53 35 31 77 69 1 43 73 48 36 40 11 > 28 1 -0.68 10 -0.29 12 0.14 13 0.28 14 -0.11 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.9 20 -0.29 21 -0.29 22 -0.29 23 0.91 3 -0.9 34 0.15 35 0.15 36 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 6 0.28 7 0.14 9 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 11 12 14 15 hydrophobe 4 4 5 7 9 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 0269D69600000002 > 17.9492 > 35.576 > 10708813 3 18336553715961481916 11118852 30 18129665175614923652 11513181 2 17700979838151648766 12712778 12 18197765799150722024 12788726 201 17988648466951298617 13947920 75 18130514089255456540 14117953 113 17616529562646616044 14295343 760 15050015759340323333 14464042 87 18272646823010743365 14840074 17 18338245855703709633 15297060 5 17917157112938283298 17138139 8 18200020880029271164 20645477 70 17604448344109772824 21315764 371 17988638554520025928 3052486 1 18267016336003337352 463206 1 18411141328872663273 6287921 2 17697608692471910767 > 455.72 10.02 4.63 1.73 2.46 2.6 -0.03 -1.27 -1.97 -0.58 0.05 0.68 -0.97 -2.32 > 863.418 > 278.4 > 2 5 10 $$$$