@MOLECULE DB02881 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8148 -1.4720 -0.0927 S.3 1 noname -0.1093 2 C1 0.2115 -0.1903 0.4523 C.2 1 noname -0.0396 3 C2 -2.3432 -0.8211 -0.5758 C.2 1 noname -0.0396 4 C3 1.0393 0.4684 -0.4493 C.2 1 noname -0.0293 5 C4 0.2083 0.1807 1.7919 C.2 1 noname -0.0342 6 C5 -3.3386 -1.6656 -1.0533 C.2 1 noname -0.0293 7 C6 -2.5757 0.5464 -0.4864 C.2 1 noname -0.0342 8 C7 1.8638 1.4981 -0.0114 C.2 1 noname -0.0200 9 C8 1.0329 1.2104 2.2298 C.2 1 noname -0.0260 10 C9 -4.5666 -1.1427 -1.4414 C.2 1 noname -0.0200 11 C10 -3.8037 1.0694 -0.8746 C.2 1 noname -0.0260 12 C11 1.8607 1.8692 1.3282 C.2 1 noname -0.0021 13 C12 2.7333 2.1900 -0.9584 C.3 1 noname 0.0217 14 C13 -4.7991 0.2248 -1.3521 C.2 1 noname -0.0021 15 C14 -5.6121 -2.0297 -1.9429 C.3 1 noname 0.0217 16 O1 2.6615 2.8693 1.7535 O.3 1 noname -0.2857 17 C15 1.9879 3.3852 -1.5558 C.3 1 noname -0.0586 18 C16 3.1354 1.2282 -2.0783 C.3 1 noname -0.0586 19 O2 -5.9918 0.7328 -1.7291 O.3 1 noname -0.2857 20 C17 -6.4752 -2.5120 -0.7753 C.3 1 noname -0.0586 21 C18 -4.9706 -3.2343 -2.6345 C.3 1 noname -0.0586 22 H1 1.0418 0.1774 -1.4998 H 1 noname 0.0638 23 H2 -0.4408 -0.3359 2.4990 H 1 noname 0.0635 24 H3 -3.1562 -2.7380 -1.1233 H 1 noname 0.0638 25 H4 -1.7951 1.2087 -0.1120 H 1 noname 0.0635 26 H5 1.0304 1.5014 3.2803 H 1 noname 0.0650 27 H6 -3.9860 2.1417 -0.8045 H 1 noname 0.0650 28 H7 3.6099 2.5215 -0.4018 H 1 noname 0.0347 29 H8 -6.2077 -1.4517 -2.6495 H 1 noname 0.0347 30 H9 2.6731 2.8838 2.7133 H 1 noname 0.2182 31 H10 1.5985 4.0095 -0.7516 H 1 noname 0.0236 32 H11 2.6722 3.9698 -2.1707 H 1 noname 0.0236 33 H12 1.1619 3.0278 -2.1707 H 1 noname 0.0236 34 H13 3.0125 0.2006 -1.7362 H 1 noname 0.0236 35 H14 2.5024 1.3993 -2.9490 H 1 noname 0.0236 36 H15 4.1776 1.3993 -2.3475 H 1 noname 0.0236 37 H16 -6.5070 0.9522 -0.9493 H 1 noname 0.2182 38 H17 -6.4877 -3.6018 -0.7585 H 1 noname 0.0236 39 H18 -6.0608 -2.1388 0.1613 H 1 noname 0.0236 40 H19 -7.4921 -2.1388 -0.8968 H 1 noname 0.0236 41 H20 -4.5999 -3.9303 -1.8820 H 1 noname 0.0236 42 H21 -5.7129 -3.7337 -3.2571 H 1 noname 0.0236 43 H22 -4.1419 -2.8970 -3.2571 H 1 noname 0.0236 @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 5 9 2 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 12 1 14 10 14 2 15 10 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 13 18 1 20 14 19 1 21 15 20 1 22 15 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 9 26 1 28 11 27 1 29 13 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @SUBSTRUCTURE 1 noname 1