54200787 -OEChem-04262407423D 55 54 0 1 0 0 0 0 0999 V2000 -3.4524 0.4237 -2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -0.3653 2.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -2.6114 3.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 -0.4653 -0.9590 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1946 -0.1322 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 -1.9011 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 1.2981 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 -2.2515 -2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 1.5838 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 2.5095 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -3.0230 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -3.2515 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 2.7924 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1238 -1.7223 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 -2.1609 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 2.5571 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -0.2784 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -1.3642 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 3.3866 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 3.5096 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 1.0770 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 2.0388 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -1.6493 2.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 -0.3439 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2286 -0.2565 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 -0.8465 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -2.6029 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 -2.0374 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 2.0178 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 1.4447 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7887 -1.6610 -3.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 -3.3086 -2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 -2.0704 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 0.9526 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 0.3250 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 3.1462 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 -3.0181 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -3.8744 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -4.1922 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 -3.3958 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 3.8262 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 2.1493 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 -0.8651 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -1.6250 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -2.0281 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 1.5486 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -0.3201 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 -0.4495 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 -1.5028 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 3.6719 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 4.1274 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 4.5052 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 1.2742 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 1.8440 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -0.3157 3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 35 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 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 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 3 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 36 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 3 0 0 0 15 45 1 0 0 0 0 16 20 2 3 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 3 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 54200787 > 1.6 > 1 57 80 61 16 49 56 3 73 20 40 59 29 25 36 60 28 38 33 47 8 68 24 72 13 50 48 67 18 27 11 53 71 41 22 37 15 39 12 77 31 62 44 26 81 78 35 64 70 23 63 54 65 19 30 9 75 79 58 51 43 52 74 55 46 2 66 69 21 7 4 5 45 34 17 32 76 42 14 10 6 > 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 34 0.15 35 0.4 36 0.15 4 0.28 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 7 0.14 9 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 11 12 14 15 hydrophobe > 23 > 1 > 0 > 0 > 4 > 0 > 1 > 1 > 033B09D300000001 > 9.1699 > 35.579 > 11112662 9 17843091914179950232 11427363 43 14423456506102676472 14251757 17 18120102933204118026 14251764 3 16515982431119502516 17977149 70 16833219848410885614 19026451 147 18341036467717735063 19930381 70 16760002819319217367 20600515 1 17618172344914581263 20764821 26 17044303532106830741 238 59 18261975001875126120 4283 87 18343310248931487084 437795 51 18048597320792165119 4409770 3 17330006101468422940 463206 1 18272102598872542256 > 455.72 7.27 5.12 2.7 3.92 1.11 -1.14 0.88 4.37 -2.32 -0.48 -0.02 -1.73 -2.65 > 860.918 > 279.6 > 2 5 10 $$$$