@MOLECULE DB00863 43 43 1 SMALL USER_CHARGES @ATOM 1 S1 -2.1473 0.0750 -0.2746 S.3 1 noname -0.1536 2 C1 -0.8517 -1.1717 0.0298 C.3 1 noname 0.0406 3 C2 -3.6140 -0.8350 -0.8353 C.3 1 noname 0.0067 4 C3 0.3614 -0.5278 0.4815 C.2 1 noname 0.0495 5 C4 -4.5864 0.3220 -1.0493 C.3 1 noname 0.0100 6 O1 1.0554 0.3773 -0.2346 O.3 1 noname -0.3565 7 C5 0.9606 -0.7865 1.7031 C.2 1 noname 0.0083 8 N1 -5.8910 -0.0418 -1.5057 N.3 1 noname -0.1413 9 C6 2.1136 0.7141 0.5280 C.2 1 noname 0.0508 10 C7 2.0925 0.0152 1.7313 C.2 1 noname 0.0091 11 C8 -6.9055 0.8116 -1.7601 C.2 1 noname -0.1160 12 C9 3.1406 1.6770 0.1381 C.3 1 noname 0.0449 13 N2 -7.9966 0.1758 -2.1711 N.3 1 noname -0.1440 14 C10 -6.7270 2.1434 -1.5843 C.2 1 noname 0.1243 15 N3 2.5389 2.9909 -0.0892 N.3 1 noname -0.3030 16 C11 -9.2778 0.5921 -2.5509 C.3 1 noname -0.0106 17 N4 -7.4072 3.2468 -1.7080 N.2 1 noname 0.0045 18 C12 3.5786 3.9423 -0.4783 C.3 1 noname -0.0132 19 C13 1.8931 3.4502 1.1394 C.3 1 noname -0.0132 20 O2 -6.8643 4.2424 -1.4434 O.2 1 noname -0.1445 21 O3 -8.5972 3.3206 -2.0884 O.3 1 noname -0.1445 22 H1 -1.1175 -1.7969 0.8822 H 1 noname 0.0451 23 H2 -0.5386 -1.6322 -0.9072 H 1 noname 0.0451 24 H3 -3.4470 -1.2781 -1.8171 H 1 noname 0.0393 25 H4 -4.0311 -1.4383 -0.0290 H 1 noname 0.0393 26 H5 -4.7624 0.7691 -0.0709 H 1 noname 0.0440 27 H6 -4.1805 0.9272 -1.8599 H 1 noname 0.0440 28 H7 0.6156 -1.4733 2.4760 H 1 noname 0.0647 29 H8 -6.1221 -1.0117 -1.6667 H 1 noname 0.1291 30 H9 2.8212 0.0827 2.5391 H 1 noname 0.0648 31 H10 3.8090 1.7828 0.9925 H 1 noname 0.0502 32 H11 3.5327 1.3424 -0.8224 H 1 noname 0.0502 33 H12 -7.8169 -0.8176 -2.2005 H 1 noname 0.1287 34 H13 -5.7288 2.4091 -1.2363 H 1 noname 0.0921 35 H14 -9.8756 0.7863 -1.6604 H 1 noname 0.0395 36 H15 -9.2029 1.5035 -3.1440 H 1 noname 0.0395 37 H16 -9.7528 -0.1894 -3.1440 H 1 noname 0.0395 38 H17 4.0387 4.3634 0.4156 H 1 noname 0.0394 39 H18 4.3369 3.4299 -1.0703 H 1 noname 0.0394 40 H19 3.1352 4.7430 -1.0703 H 1 noname 0.0394 41 H20 1.5824 2.5887 1.7305 H 1 noname 0.0394 42 H21 2.5955 4.0522 1.7159 H 1 noname 0.0394 43 H22 1.0200 4.0522 0.8878 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 9 10 2 13 11 13 1 14 11 14 2 15 12 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 17 20 2 21 17 21 1 22 2 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 5 26 1 27 5 27 1 28 7 28 1 29 8 29 1 30 10 30 1 31 12 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 16 35 1 36 16 36 1 37 16 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 19 42 1 43 19 43 1 @SUBSTRUCTURE 1 noname 1