55693606 -OEChem-05082411393D 54 56 0 0 0 0 0 0 0999 V2000 -3.6440 3.3420 -1.0334 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 -1.5714 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 -1.4656 -1.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 3.8756 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 0.7164 0.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 -1.1947 0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 -2.1401 -0.5696 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 -1.8190 0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 1.0060 -0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 2.5981 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -0.8228 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 -2.8915 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 -3.2728 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -2.1797 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0218 -2.8278 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 -2.5992 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 -2.4719 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -2.2433 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2466 -0.2439 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 -1.3016 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 0.6833 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -1.3739 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -1.4948 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 1.0096 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 2.1863 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 2.1832 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 1.8759 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 2.5975 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 2.2100 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 3.3214 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 4.3089 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7703 -1.3162 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 -3.9908 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -3.7687 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 -3.0507 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 -2.6452 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6986 -1.1641 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -1.8867 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 -2.4247 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -2.0307 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 -0.0249 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6742 -0.5727 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9775 -1.0560 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 -2.3876 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 -0.8416 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7324 0.9705 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9624 1.0190 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 1.2272 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -1.7945 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9029 2.4174 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 3.5557 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 1.2490 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 3.3935 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 5.3209 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 27 2 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 37 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 49 1 0 0 0 0 9 24 1 0 0 0 0 9 26 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 51 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 24 25 2 0 0 0 0 25 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 55693606 > 1.2 > 1 31 45 67 53 43 30 68 50 54 2 63 24 73 44 35 70 60 71 69 42 33 64 22 29 7 27 52 17 51 49 57 58 26 55 36 23 59 12 25 72 66 4 40 10 20 38 14 39 62 5 56 15 41 16 61 37 11 13 46 19 34 21 32 48 9 6 3 28 18 65 47 8 > 41 1 -0.08 10 -0.49 11 0.3 12 -0.14 13 0.44 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.24 2 -0.57 22 0.57 23 0.69 24 0.05 25 -0.11 26 0.44 27 0.71 28 0.05 29 -0.15 3 -0.57 30 -0.15 31 -0.01 35 0.15 36 0.15 37 0.37 38 0.37 39 0.15 4 -0.28 40 0.15 49 0.37 5 -0.57 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.73 7 -0.73 8 -0.55 9 -0.57 > 12 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 3 11 20 21 hydrophobe 5 1 9 24 25 26 rings 5 4 28 29 30 31 rings 6 12 14 15 16 17 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 0351D12600000001 > 48.4405 > 60.95 > 10864689 126 18195522589382567268 1100329 8 18410852140129004488 11135609 187 17977659806790567357 11513181 2 17985545804162145214 12422481 6 18126256844530519984 12608794 3 18195838290848431939 13402501 40 18412545409837670140 13726171 33 18193563263999257105 14040222 383 18339358553234811313 14114211 80 17984705507497086339 14647877 51 18340205314363063488 14765038 42 18056492651444168241 14790565 3 17043735617472791881 15968369 153 18057592351422575369 15975801 100 17386273299903183556 17492 54 18265894666143330778 18336668 15 18187089451045266964 19319366 153 17461440226893298875 20609170 92 18190724514244843237 20642791 35 18338510945137631851 20721686 56 18265050421992702675 20764821 26 18339079396912309421 21344244 246 17908973650674464551 23559900 14 18411127022769623265 338550 245 18263643034097659940 463206 1 18411702071672115916 5047190 48 17114376499046297257 508706 21 18337661010017400219 5171179 24 18199179766845926344 59567204 34 18410576184849959574 6437827 68 18411420648166012212 > 593.43 12.5 5.89 1.18 10.63 3.54 0.04 -0.81 -2.65 -0.83 0.38 -0.04 -0.37 1.91 > 1242.174 > 336.8 > 2 5 10 $$$$