@MOLECULE DB01403 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 0.4617 -0.6528 0.8440 S.3 1 noname -0.1006 2 C1 2.1949 -0.9413 0.9554 C.2 1 noname -0.0374 3 C2 0.2741 0.7951 -0.1298 C.2 1 noname -0.0260 4 C3 3.0967 -0.1805 0.1323 C.2 1 noname 0.0047 5 C4 2.6831 -1.9049 1.8853 C.2 1 noname -0.0265 6 C5 1.4315 1.3605 -0.7632 C.2 1 noname -0.0056 7 C6 -1.0323 1.2831 -0.4064 C.2 1 noname -0.0370 8 N1 2.6749 0.8367 -0.6580 N.3 1 noname -0.0064 9 C7 4.5013 -0.4178 0.1846 C.2 1 noname -0.0217 10 C8 4.0941 -2.1125 1.9499 C.2 1 noname -0.0461 11 C9 1.2888 2.4603 -1.6573 C.2 1 noname -0.0515 12 C10 -1.1712 2.3601 -1.3431 C.2 1 noname -0.0768 13 C11 3.2363 0.6968 -1.9438 C.3 1 noname 0.0120 14 C12 4.9869 -1.3904 1.1061 C.2 1 noname 0.0031 15 C13 -0.0191 2.9492 -1.9539 C.2 1 noname -0.0585 16 C14 2.7956 -0.6368 -2.5505 C.3 1 noname -0.0178 17 O1 6.3132 -1.6313 1.1808 O.3 1 noname -0.2766 18 C15 1.2695 -0.6706 -2.6539 C.3 1 noname 0.0014 19 C16 3.4049 -0.7886 -3.9457 C.3 1 noname -0.0600 20 C17 6.6587 -2.6639 0.2693 C.3 1 noname 0.0423 21 N2 0.8484 -1.9450 -3.2336 N.3 1 noname -0.3090 22 C18 -0.6099 -1.9772 -3.3325 C.3 1 noname -0.0136 23 C19 1.3034 -3.0421 -2.3812 C.3 1 noname -0.0136 24 H1 2.0006 -2.4642 2.5252 H 1 noname 0.0636 25 H2 -1.9010 0.8448 0.0849 H 1 noname 0.0635 26 H3 5.1860 0.1300 -0.4629 H 1 noname 0.0667 27 H4 4.4977 -2.8366 2.6576 H 1 noname 0.0650 28 H5 2.1677 2.9213 -2.1081 H 1 noname 0.0639 29 H6 -2.1635 2.7351 -1.5937 H 1 noname 0.0623 30 H7 2.8011 1.5006 -2.5377 H 1 noname 0.0442 31 H8 4.3141 0.6584 -1.7854 H 1 noname 0.0442 32 H9 -0.1388 3.7781 -2.6516 H 1 noname 0.0623 33 H10 3.1349 -1.4548 -1.9150 H 1 noname 0.0326 34 H11 0.8708 -0.6558 -1.6396 H 1 noname 0.0433 35 H12 0.9713 0.0971 -3.3679 H 1 noname 0.0433 36 H13 3.5088 -1.8472 -4.1836 H 1 noname 0.0234 37 H14 2.7543 -0.3133 -4.6799 H 1 noname 0.0234 38 H15 4.3856 -0.3133 -3.9676 H 1 noname 0.0234 39 H16 6.9565 -3.5536 0.8241 H 1 noname 0.0535 40 H17 5.7985 -2.8978 -0.3579 H 1 noname 0.0535 41 H18 7.4865 -2.3328 -0.3579 H 1 noname 0.0535 42 H19 -1.0418 -1.9867 -2.3317 H 1 noname 0.0394 43 H20 -0.9572 -1.0947 -3.8697 H 1 noname 0.0394 44 H21 -0.9179 -2.8742 -3.8697 H 1 noname 0.0394 45 H22 1.1870 -2.7613 -1.3344 H 1 noname 0.0394 46 H23 0.7092 -3.9325 -2.5868 H 1 noname 0.0394 47 H24 2.3534 -3.2506 -2.5868 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 14 2 15 10 14 1 16 11 15 2 17 12 15 1 18 13 16 1 19 14 17 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 21 22 1 25 21 23 1 26 5 24 1 27 7 25 1 28 9 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 @SUBSTRUCTURE 1 noname 1