46903217 -OEChem-05102423083D 72 76 0 1 0 0 0 0 0999 V2000 -4.1287 -0.5868 -0.1583 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 -4.4638 0.3973 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 4.3951 -0.5119 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -1.1306 -0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 1.4600 -1.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -3.3407 -0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 0.1465 -4.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0051 -1.7068 0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 -0.1867 -1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -1.4344 1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 3.0598 0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 -1.3842 -1.6469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -0.5107 -2.7354 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -0.8403 0.6240 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5302 -2.6141 0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 3.0051 -0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -0.8714 -0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0122 -0.1607 -0.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0831 0.8812 -1.3841 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7750 0.2273 -2.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 0.0128 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 -2.5108 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 -0.6059 -3.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 -2.6640 -3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -1.1181 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.7475 -4.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -1.7092 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 0.8207 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 2.5714 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 -2.5534 2.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 0.6755 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 2.0747 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3728 1.7842 2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 3.1835 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 3.0383 2.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 -3.4328 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 4.1106 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 -3.7299 2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3321 4.2238 2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 -3.5599 2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 5.0373 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 -4.5163 2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -5.0836 1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 5.9935 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 5.7613 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 -1.7510 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 0.3480 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 1.6558 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 -0.4707 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 0.9929 -3.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 0.7312 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 0.6149 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -3.5200 -3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -0.7832 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 -0.5615 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -1.8529 -4.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7285 -2.7197 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3367 -0.2892 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 2.2191 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 2.4776 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2229 1.6582 2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 4.1557 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -4.7737 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4089 4.1218 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1864 5.1416 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 4.3363 3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -3.0027 3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 5.0440 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 -4.7750 3.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7467 -5.8326 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8161 6.8102 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 6.3286 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 14 1 0 0 0 0 1 28 1 0 0 0 0 2 36 1 0 0 0 0 2 43 1 0 0 0 0 3 37 1 0 0 0 0 3 45 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 10 27 2 0 0 0 0 11 29 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 15 36 1 0 0 0 0 15 57 1 0 0 0 0 16 29 1 0 0 0 0 16 37 1 0 0 0 0 16 60 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 38 3 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 2 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 40 42 1 0 0 0 0 40 67 1 0 0 0 0 41 44 1 0 0 0 0 41 68 1 0 0 0 0 42 43 2 0 0 0 0 42 69 1 0 0 0 0 43 70 1 0 0 0 0 44 45 2 0 0 0 0 44 71 1 0 0 0 0 45 72 1 0 0 0 0 M END > 46903217 > 1.4 > 1 67 64 40 13 11 78 27 71 55 39 51 46 33 43 73 18 48 56 5 75 26 19 38 35 22 59 74 6 50 42 24 61 21 69 62 31 60 32 34 77 76 53 44 63 12 16 66 23 20 10 25 37 3 29 41 68 36 15 30 4 45 70 54 57 49 7 8 65 2 47 9 72 52 14 28 58 17 > 60 1 1.45 10 -0.57 11 -0.57 12 -0.36 13 -0.36 14 -0.85 15 -0.49 16 -0.49 17 0.3 18 0.28 19 0.28 2 -0.08 20 0.3 21 0.36 22 0.62 23 0.62 24 -0.14 25 0.56 26 -0.14 27 0.78 28 -0.01 29 0.78 3 -0.08 30 -0.2 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 0.1 37 0.1 38 -0.18 39 0.14 4 -0.43 40 -0.15 41 -0.15 42 -0.15 43 -0.11 44 -0.15 45 -0.11 5 -0.43 53 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.57 60 0.37 61 0.15 62 0.15 63 0.18 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 8 -0.65 9 -0.65 > 13.8 > 14 1 10 acceptor 1 11 acceptor 1 15 donor 1 16 donor 1 38 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 36 40 42 43 rings 5 3 37 41 44 45 rings 6 12 13 17 18 19 20 rings 6 12 13 22 23 24 26 rings 6 28 31 32 33 34 35 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 9 > 02CBAFB100000001 > 91.2167 > 71.095 > 10985338 8 17561093518226040420 12988421 55 17900806460774964468 15219462 58 18188497989670129327 17974551 9 18261125070923592675 17980427 26 18338795723529424580 21987483 16 18190479297877827019 22440779 20 16807294583750160861 23191077 185 17917433189019939268 3552219 110 17535487932967610446 484985 159 11243619684621027269 563151 74 18262524821865337401 57527358 35 18411421722092758387 6058803 2 18271509996675821958 > 865.77 15.74 9.14 4.07 0.44 8.48 -4.22 10.78 14.14 21.62 6.62 -3.41 -3.24 -7.66 > 1815.005 > 486 > 2 5 10 $$$$