@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446093 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.3715 -6.2688 -11.1020 Cl 1 noname -0.0729 2 C1 8.9985 -5.3128 -10.8050 C.2 1 noname 0.0198 3 C2 7.6735 -5.8017 -10.9169 C.2 1 noname 0.0182 4 C3 9.2134 -3.9708 -10.4260 C.2 1 noname -0.0127 5 Cl2 7.3004 -7.3986 -11.3608 Cl 1 noname -0.0732 6 C4 6.5925 -4.9377 -10.6539 C.2 1 noname -0.0176 7 C5 8.1314 -3.1098 -10.1519 C.2 1 noname -0.0395 8 C6 6.8194 -3.6057 -10.2759 C.2 1 noname -0.0432 9 C7 8.3644 -1.7028 -9.7569 C.3 1 noname 0.0468 10 C8 9.0273 -1.5898 -8.4489 C.2 1 noname 0.1312 11 O1 10.1252 -0.9898 -8.4008 O.2 1 noname -0.2746 12 N1 8.4193 -2.1317 -7.3599 N.3 1 noname -0.1349 13 C9 8.8302 -2.1536 -6.0599 C.2 1 noname 0.0081 14 C10 9.9981 -1.5386 -5.5518 C.2 1 noname -0.0116 15 C11 8.0062 -2.8665 -5.1648 C.2 1 noname -0.0116 16 C12 10.3280 -1.6386 -4.1898 C.2 1 noname 0.0212 17 C13 8.3411 -2.9785 -3.8048 C.2 1 noname 0.0212 18 C14 9.5040 -2.3635 -3.3128 C.2 1 noname 0.0180 19 S1 9.9490 -2.5004 -1.6408 S 1 noname -0.0992 20 O2 10.4159 -1.0564 -1.1648 O.2 1 noname -0.1955 21 O3 8.8780 -3.3934 -0.8748 O.2 1 noname -0.1955 22 N2 11.3749 -3.3963 -1.6858 N.3 1 noname 0.0797 23 C15 12.0578 -3.7663 -0.5818 C.2 1 noname -0.0153 24 C16 13.2196 -4.5451 -0.7437 C.2 1 noname -0.0185 25 C17 11.6447 -3.4042 0.7161 C.2 1 noname -0.0583 26 C18 13.9586 -4.9631 0.3762 C.2 1 noname -0.0006 27 C19 12.3796 -3.8242 1.8381 C.2 1 noname -0.0508 28 O4 15.0695 -5.7130 0.2012 O.3 1 noname -0.2853 29 C20 13.5385 -4.6011 1.6682 C.2 1 noname -0.0458 30 H1 10.1653 -3.6078 -10.3489 H 1 noname 0.0641 31 H2 5.6295 -5.2707 -10.7348 H 1 noname 0.0638 32 H3 6.0234 -2.9957 -10.0878 H 1 noname 0.0626 33 H4 8.9803 -1.2218 -10.5198 H 1 noname 0.0411 34 H5 7.4193 -1.1588 -9.7009 H 1 noname 0.0411 35 H6 7.5783 -2.5786 -7.5428 H 1 noname 0.1371 36 H7 10.6200 -1.0096 -6.1588 H 1 noname 0.0639 37 H8 7.1572 -3.3195 -5.5058 H 1 noname 0.0639 38 H9 11.1699 -1.1835 -3.8358 H 1 noname 0.0639 39 H10 7.7371 -3.5064 -3.1748 H 1 noname 0.0639 40 H11 11.7188 -3.6593 -2.5537 H 1 noname 0.1506 41 H12 13.5286 -4.8151 -1.6786 H 1 noname 0.0667 42 H13 10.8077 -2.8362 0.8542 H 1 noname 0.0639 43 H14 12.0716 -3.5641 2.7761 H 1 noname 0.0624 44 H15 15.5264 -5.9679 1.0292 H 1 noname 0.2181 45 H16 14.0714 -4.9020 2.4842 H 1 noname 0.0650 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 30 1 8 6 8 2 9 6 31 1 10 7 9 1 11 7 8 1 12 8 32 1 13 9 10 1 14 9 33 1 15 9 34 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 35 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 36 1 24 15 17 2 25 15 37 1 26 16 18 2 27 16 38 1 28 17 18 1 29 17 39 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 40 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 41 1 40 25 27 2 41 25 42 1 42 26 28 1 43 26 29 2 44 27 29 1 45 27 43 1 46 28 44 1 47 29 45 1 @SUBSTRUCTURE 1 noname 1