31419931 -OEChem-04272400153D 56 59 0 1 0 0 0 0 0999 V2000 4.8588 0.2131 1.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -1.8172 -0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 -0.2555 -0.0631 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.0497 -1.3886 0.5179 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -3.1385 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9822 -2.2145 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3105 -3.2829 -0.3886 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 0.5141 0.4645 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8545 -0.7832 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 -0.1283 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 -1.6971 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -1.1503 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 -1.2997 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.9759 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 0.3181 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 -1.7120 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 -1.9595 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 -0.2417 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.2556 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 2.3763 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 2.9073 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 -0.1068 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 3.7082 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 4.2390 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 4.6395 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 0.9160 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 2.2782 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 1.2984 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 -2.9529 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 0.5429 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 0.0609 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 -1.2991 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -1.8365 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -2.6851 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -0.8788 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 -2.0727 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 1.1092 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -2.5130 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 1.6757 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 2.6084 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2950 -0.2591 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 0.2456 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 4.0201 -2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 4.9639 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2706 5.6765 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 0.5734 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 1.0145 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 2.6657 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9246 2.2212 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2438 2.9945 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4165 1.5432 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 2.1801 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 1.0177 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 -3.2790 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -3.7739 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 -2.6935 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 29 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 7 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 18 19 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 31419931 > 1 > 1 18 3 8 40 20 27 24 26 38 5 25 28 22 39 9 12 35 19 29 31 15 13 34 11 37 17 7 14 30 23 16 10 36 32 33 6 4 21 2 > 33 1 -0.36 10 -0.14 11 0.14 12 -0.14 13 0.45 14 -0.14 15 -0.15 16 -0.15 17 0.01 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.26 23 -0.15 24 -0.15 25 -0.15 28 0.28 29 0.28 3 -0.81 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 6 -0.42 8 0.56 9 0.27 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 cation 3 4 5 17 cation 5 4 5 6 7 17 rings 6 10 12 15 16 18 19 rings 6 14 20 21 23 24 25 rings 6 3 8 9 10 11 12 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 01DF6E1B00000001 > 86.4997 > 45.698 > 10006869 2 17975123246101237233 1100329 8 18336554845870690417 11578080 2 12677256347378940619 12422481 6 18343300340721301960 12633257 1 18339656628549588873 12788726 201 18116434734965285274 13004483 165 18409724041484223778 13140716 1 18412823577457499876 13540713 4 18057875867600761898 14466204 15 18407754846503034675 14790565 3 17907863151992863064 14955137 171 18052258689694809040 15664445 248 18195544807644230260 15775530 1 17697333823344903670 1601671 61 18341336685952850004 17492 89 18194124255690612795 17980427 23 18130793408084627341 1813 80 18261109720562380734 18393751 57 17908682263018346760 20600515 1 18341061739426500413 20739085 24 18270967959050020566 21033648 29 17703779353938632379 23559900 14 18341896243145890602 23845131 108 17545319679258224049 3493558 16 18131077029928542521 4409770 3 18045213848128559205 5104073 3 18202563977705909122 59554788 191 18340768256058651807 6442390 28 17762343508999148941 67856867 119 17980479289410433395 7226269 152 18189341173575978971 7399639 24 18270949233667453552 81228 2 18191889841170545841 9777508 108 18051131385048927992 > 560.16 10.85 5.21 1.25 3.66 4.62 -0.24 -7.31 3.43 -3.1 -1.22 0.39 0.34 0.22 > 1195.709 > 311.8 > 2 5 10 $$$$