72667921 -OEChem-03292402503D 67 73 0 1 0 0 0 0 0999 V2000 -1.3173 2.1915 -1.8338 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -1.2706 1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 1.6085 -2.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 1.6614 -3.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 3.5838 -1.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 0.5685 -0.4023 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 1.8142 -0.5097 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.1346 -1.2750 0.9096 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 0.0114 -0.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 -0.1584 0.9564 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3207 0.4511 -0.4407 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2684 -0.6254 1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 0.2629 0.9025 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6431 1.0620 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 2.1253 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 -0.4524 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 1.1266 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 1.2283 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 1.1911 3.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 -2.5133 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -1.1773 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 3.3360 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 -3.2224 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -0.5214 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 -2.3670 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 2.4011 3.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 1.2065 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 3.4659 2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 -3.0542 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8240 0.2517 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 -4.5362 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 -4.3586 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 1.7394 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -0.1050 -1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 -5.0900 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2150 -0.2861 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 0.9607 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 -0.8838 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 -0.3509 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -0.1798 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -1.6789 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 -0.5225 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 1.1989 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 1.3396 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 2.0892 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 0.3717 3.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -0.2933 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 4.1916 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8797 -0.5163 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 -1.5689 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 -2.5945 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 2.5196 4.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 4.4042 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -2.4941 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 0.2185 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 1.3092 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -5.1169 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 -4.8043 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 2.7614 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -0.5420 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 -6.1016 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3063 -1.3312 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4306 -0.2270 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9726 0.2966 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 1.3762 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.9039 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 -0.9573 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 22 2 0 0 0 0 17 18 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 29 2 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 28 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 31 2 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 36 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 35 1 0 0 0 0 31 57 1 0 0 0 0 32 35 2 0 0 0 0 32 58 1 0 0 0 0 33 37 1 0 0 0 0 33 59 1 0 0 0 0 34 38 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > 72667921 > 1 > 1 15 82 31 85 40 42 58 74 86 71 80 19 36 11 48 14 56 45 75 73 70 21 91 64 13 6 62 77 7 35 76 87 46 44 93 65 12 60 92 69 38 41 94 3 67 53 43 83 72 79 37 29 50 28 66 90 4 63 2 5 22 49 84 61 57 52 17 39 20 32 55 88 59 27 47 89 78 68 23 25 16 26 18 51 54 81 30 33 24 34 8 9 10 > 50 1 1.45 10 0.4 11 0.66 13 0.36 14 -0.14 15 0.2 16 0.57 17 0.57 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.3 22 -0.15 24 0.3 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 46 0.15 47 0.15 48 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.69 8 0.05 9 -0.66 > 5.8 > 13 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 5 6 10 11 12 13 rings 5 7 10 11 14 15 rings 5 8 20 21 23 25 rings 6 14 15 19 22 26 28 rings 6 20 23 29 31 32 35 rings 6 27 33 34 37 38 39 rings 6 6 9 13 16 17 18 rings > 39 > 0 > 3 > 0 > 0 > 0 > 1 > 4 > 0454D31100000001 > 121.8007 > 66.773 > 10165383 225 18409446960954901853 11421498 54 18199461079141699361 11578080 2 18051686934657894481 12156800 1 16237233225401837628 12788726 201 18131345267815338314 13149001 5 17984120820271049011 133893 2 17547288908740654107 14068700 675 18201427108684187252 14400156 147 17402633221217836830 14400156 162 17845660248825040382 14674994 50 18341048626601468279 15219462 58 17989203720940134074 15297060 5 18342176618278339809 16090146 7 18338530672085861954 16114785 44 17845108306308062545 17492 54 17676751116370890021 19958102 18 18337387146060725478 20600515 1 17772492297680806145 20775438 99 16904642410460482423 22907989 373 18410583893947042608 23559900 14 18338790230408989344 3027735 51 18270399369830737699 376196 1 16376327738949454028 4409770 3 18411419535469088059 5080951 261 17969757818647527078 57527306 92 16660636337502413749 57527358 35 15866292968051598163 57527452 28 18260834799995927003 6287921 2 17975413521413248679 > 763.05 10.23 5.16 2.63 24.63 5.58 -0.54 0.49 2.77 -5.22 -0.69 -1.57 -2.57 -0.47 > 1695.799 > 408.7 > 2 5 10 $$$$