@MOLECULE 86278646 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 0.9298 0.7524 -1.0446 S.3 1 noname -0.1006 2 O1 -4.3333 -1.1929 0.9400 O.3 1 noname -0.2766 3 N1 0.2630 0.0399 1.8769 N.3 1 noname -0.0064 4 N2 -0.9483 -2.1851 5.3304 N.3 1 noname -0.3090 5 C1 1.0102 -1.3502 4.1317 C.3 1 noname -0.0178 6 C2 0.1338 -0.9996 2.9148 C.3 1 noname 0.0120 7 C3 0.3964 -2.5370 4.8772 C.3 1 noname 0.0014 8 C4 2.4175 -1.7184 3.6575 C.3 1 noname -0.0600 9 C5 -0.8159 0.0110 0.9685 C.2 1 noname 0.0047 10 C6 1.4525 0.7595 1.6789 C.2 1 noname -0.0056 11 C7 -0.6205 0.1784 -0.4323 C.2 1 noname -0.0374 12 C8 1.9538 0.9861 0.3718 C.2 1 noname -0.0260 13 C9 -2.1473 -0.3641 1.3668 C.2 1 noname -0.0217 14 C10 2.2924 1.1245 2.7734 C.2 1 noname -0.0515 15 C11 -1.5348 -3.3191 6.0428 C.3 1 noname -0.0136 16 C12 -0.8746 -1.0321 6.2263 C.3 1 noname -0.0136 17 C13 -1.6281 -0.1942 -1.3548 C.2 1 noname -0.0265 18 C14 3.3167 1.3600 0.2021 C.2 1 noname -0.0370 19 C15 -3.1433 -0.7380 0.4678 C.2 1 noname 0.0031 20 C16 3.6572 1.3964 2.6144 C.2 1 noname -0.0585 21 C17 -2.8760 -0.6693 -0.9063 C.2 1 noname -0.0461 22 C18 4.1640 1.5339 1.3130 C.2 1 noname -0.0768 23 C19 -5.2236 -0.1000 1.1113 C.3 1 noname 0.0423 24 H1 1.0652 -0.4906 4.7996 H 1 noname 0.0326 25 H2 -0.9172 -1.1234 3.1762 H 1 noname 0.0442 26 H3 0.2023 -1.9058 2.3130 H 1 noname 0.0442 27 H4 0.3415 -3.3966 4.2093 H 1 noname 0.0433 28 H5 1.0167 -2.7851 5.7385 H 1 noname 0.0433 29 H6 3.0378 -1.9666 4.5187 H 1 noname 0.0234 30 H7 2.3625 -2.5781 2.9896 H 1 noname 0.0234 31 H8 2.8547 -0.8730 3.1264 H 1 noname 0.0234 32 H9 -2.3876 -0.4696 2.3536 H 1 noname 0.0667 33 H10 1.9496 1.1134 3.7310 H 1 noname 0.0639 34 H11 -2.5374 -3.0568 6.3806 H 1 noname 0.0394 35 H12 -1.5898 -4.1787 5.3748 H 1 noname 0.0394 36 H13 -0.9145 -3.5673 6.9040 H 1 noname 0.0394 37 H14 -1.8771 -0.7698 6.5641 H 1 noname 0.0394 38 H15 -0.4373 -0.1867 5.6951 H 1 noname 0.0394 39 H16 -0.2543 -1.2803 7.0875 H 1 noname 0.0394 40 H17 -1.4663 -0.1373 -2.3639 H 1 noname 0.0636 41 H18 3.6909 1.5197 -0.7342 H 1 noname 0.0635 42 H19 4.2643 1.4692 3.4369 H 1 noname 0.0623 43 H20 -3.6007 -0.9455 -1.5658 H 1 noname 0.0650 44 H21 5.1439 1.8070 1.2019 H 1 noname 0.0623 45 H22 -6.1783 -0.4649 1.4901 H 1 noname 0.0535 46 H23 -5.3786 0.3960 0.1531 H 1 noname 0.0535 47 H24 -4.7973 0.6080 1.8220 H 1 noname 0.0535 @BOND 1 1 11 1 2 1 12 1 3 2 19 1 4 2 23 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 7 1 9 4 15 1 10 4 16 1 11 5 6 1 12 5 7 1 13 5 8 1 14 5 24 1 15 6 25 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 29 1 20 8 30 1 21 8 31 1 22 9 11 2 23 9 13 1 24 10 12 1 25 10 14 2 26 11 17 1 27 12 18 2 28 13 19 2 29 13 32 1 30 14 20 1 31 14 33 1 32 15 34 1 33 15 35 1 34 15 36 1 35 16 37 1 36 16 38 1 37 16 39 1 38 17 21 2 39 17 40 1 40 18 22 1 41 18 41 1 42 19 21 1 43 20 22 2 44 20 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 @SUBSTRUCTURE 1 noname 1