24881257 -OEChem-05042414123D 58 60 0 0 0 0 0 0 0999 V2000 -2.4487 -1.4553 -0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9405 0.8218 -1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0536 0.8439 1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 0.5818 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -0.8243 0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8596 0.1568 0.9636 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.7231 -0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9355 -1.7574 -0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3447 0.4397 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5605 -0.4470 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0384 -0.3447 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8677 0.3283 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 0.5076 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1011 -0.5400 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 -0.2580 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3960 0.2201 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 0.2464 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -0.4138 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 -0.7551 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 -0.6152 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 1.2194 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -1.0566 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 0.8894 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -1.3867 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0057 -0.1682 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3709 0.1800 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9655 -0.4354 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6078 1.5303 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7972 0.2996 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4393 2.2655 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0340 1.6500 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 1.2949 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4086 0.8413 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5080 -0.8356 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5485 -1.3108 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9646 -0.7379 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0535 -1.2144 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8891 1.1878 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9079 0.7393 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 1.3453 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 0.9274 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0960 -0.9287 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0857 -1.4111 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 1.5542 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9118 -1.5994 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3662 -0.1176 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 2.2390 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 -1.8629 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 1.6730 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -2.4090 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 0.6166 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4921 -0.4230 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -1.4879 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1492 2.0224 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2614 -0.1797 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6235 3.3171 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6816 2.2223 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6994 1.6825 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 58 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 44 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 16 1 0 0 0 0 6 52 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 24881257 > 1.4 > 1 44 73 35 68 43 11 78 24 72 55 47 31 3 74 66 64 62 71 46 49 61 41 27 77 65 50 18 9 57 39 70 4 76 37 29 25 69 51 75 40 16 48 21 6 23 56 38 22 63 54 60 5 67 59 34 13 10 58 28 52 26 8 12 53 20 14 30 32 33 42 2 17 19 36 45 7 15 > 40 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.57 17 0.12 18 0.05 19 0.17 2 -0.57 20 0.4 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 31 -0.15 4 -0.55 44 0.37 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 6 -0.39 7 -0.23 8 -0.42 > 13 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 5 7 8 19 25 rings 6 17 18 21 22 23 24 rings 6 26 27 28 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017BA86900000001 > 63.1216 > 45.671 > 10674148 151 17022621988564026017 10883706 142 13190336868310851772 11211813 74 18271522100843416248 11409948 35 13470419838132898852 12013929 2 14836404731707872279 12089408 11 18260824873762088259 12522641 33 17203892959517928527 12559415 86 16916798340560255753 12559415 90 8862947169574486407 12664476 115 16008745819116094389 14251764 46 18410008828233816099 14344974 52 16008753532972335141 15061470 23 16805317779005087029 15065858 18 15936400122988379971 15840311 113 13829838154406207490 16087824 20 18343864411977523015 16728433 110 17748826324159642493 21057603 199 13470694737868289844 21362267 2 18189036729358023556 21362267 20 10807639117778263637 21362267 313 14780090988527688332 232437 2 9367344847598238561 335352 9 18343298184742554463 4625314 4 13398618481015057353 5381727 24 9799692602312082693 67123 10 18409727365936201039 9663363 56 16515400769185569397 > 595.45 51.88 1.5 1.06 119.03 0.15 0.04 17.59 5.81 -3.55 0.11 -1.01 0.13 -0.93 > 1247.76 > 335.2 > 2 5 10 $$$$