@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4022 66 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.0195 2.5972 0.3579 Cl 1 noname -0.0832 2 C1 -3.6934 1.6422 0.7950 C.2 1 noname -0.0037 3 C2 -2.3824 2.1183 0.5790 C.2 1 noname 0.0019 4 C3 -3.9035 0.3742 1.3801 C.2 1 noname -0.0163 5 C4 -1.2924 1.3093 0.9581 C.2 1 noname 0.0060 6 C5 -2.8085 -0.4277 1.7561 C.2 1 noname -0.0299 7 C6 0.0895 1.5024 0.8742 C.2 1 noname 0.0396 8 C7 -1.5095 0.0593 1.5372 C.2 1 noname -0.0579 9 C8 0.6495 0.3454 1.4333 C.2 1 noname -0.0132 10 C9 0.7745 2.6275 0.3572 C.2 1 noname 0.1022 11 N1 -0.3235 -0.5045 1.8213 N.3 1 noname -0.0001 12 S1 2.3365 0.0325 1.6714 S.3 1 noname -0.0500 13 O1 0.1084 3.6066 -0.0516 O.2 1 noname -0.2736 14 N2 2.1345 2.6526 0.3163 N.3 1 noname -0.1376 15 C10 -0.1376 -1.7815 2.4214 C.3 1 noname -0.0532 16 S2 2.4624 0.0735 3.7376 S.3 1 noname -0.0500 17 C11 2.9425 3.6477 -0.1426 C.2 1 noname -0.0222 18 C12 2.8384 1.7467 3.9907 C.2 1 noname -0.0132 19 C13 2.5934 4.5608 -1.1635 C.2 1 noname -0.0361 20 C14 4.2295 3.7268 0.4234 C.2 1 noname -0.0361 21 N3 4.0723 2.2537 3.8027 N.3 1 noname -0.0001 22 C15 1.9443 2.7608 4.3568 C.2 1 noname 0.0396 23 C16 3.5004 5.5510 -1.5795 C.2 1 noname -0.0544 24 C17 5.1385 4.7160 0.0124 C.2 1 noname -0.0544 25 C18 4.0193 3.5799 4.0248 C.2 1 noname -0.0579 26 C19 5.2063 1.4787 3.4268 C.3 1 noname -0.0532 27 C20 2.7123 3.9279 4.3688 C.2 1 noname 0.0060 28 C21 0.5651 2.6328 4.6418 C.2 1 noname 0.1022 29 C22 4.7724 5.6311 -0.9884 C.2 1 noname -0.0620 30 C23 5.0293 4.5540 3.9438 C.2 1 noname -0.0299 31 C24 2.3762 5.2681 4.6429 C.2 1 noname 0.0019 32 O2 -0.0889 3.6539 4.9539 O.2 1 noname -0.2736 33 N4 -0.0449 1.4168 4.6099 N.3 1 noname -0.1376 34 C25 4.7022 5.8961 4.2149 C.2 1 noname -0.0163 35 C26 3.3811 6.2552 4.5619 C.2 1 noname -0.0037 36 C27 -1.3520 1.1529 4.8819 C.2 1 noname -0.0222 37 Cl2 3.0000 7.8713 4.8810 Cl 1 noname -0.0832 38 C28 -1.6481 -0.0540 5.5431 C.2 1 noname -0.0361 39 C29 -2.4161 1.9960 4.4900 C.2 1 noname -0.0361 40 C30 -2.9782 -0.4079 5.8261 C.2 1 noname -0.0544 41 C31 -3.7462 1.6470 4.7761 C.2 1 noname -0.0544 42 C32 -4.0273 0.4441 5.4441 C.2 1 noname -0.0620 43 H1 -2.2275 3.0354 0.1581 H 1 noname 0.0645 44 H2 -4.8507 0.0293 1.5411 H 1 noname 0.0638 45 H3 -2.9576 -1.3387 2.1912 H 1 noname 0.0643 46 H4 2.5884 1.8846 0.6884 H 1 noname 0.1374 47 H5 -0.5866 -2.5495 1.7904 H 1 noname 0.0436 48 H6 -0.6177 -1.8004 3.4005 H 1 noname 0.0436 49 H7 0.9203 -2.0144 2.5465 H 1 noname 0.0436 50 H8 1.6813 4.5059 -1.6175 H 1 noname 0.0639 51 H9 4.5104 3.0618 1.1445 H 1 noname 0.0639 52 H10 3.2363 6.2091 -2.3125 H 1 noname 0.0623 53 H11 6.0625 4.7690 0.4395 H 1 noname 0.0623 54 H12 5.0102 0.9788 2.4768 H 1 noname 0.0436 55 H13 5.4023 0.7258 4.1909 H 1 noname 0.0436 56 H14 6.0973 2.0969 3.3138 H 1 noname 0.0436 57 H15 5.4303 6.3511 -1.2884 H 1 noname 0.0622 58 H16 5.9833 4.2991 3.6908 H 1 noname 0.0643 59 H17 1.4201 5.5241 4.8920 H 1 noname 0.0645 60 H18 0.5150 0.6508 4.4229 H 1 noname 0.1374 61 H19 5.4312 6.6082 4.1530 H 1 noname 0.0638 62 H20 -0.8921 -0.6810 5.8221 H 1 noname 0.0639 63 H21 -2.2271 2.8621 3.9851 H 1 noname 0.0639 64 H22 -3.1813 -1.2819 6.3102 H 1 noname 0.0623 65 H23 -4.5083 2.2631 4.4911 H 1 noname 0.0623 66 H24 -4.9934 0.1861 5.6472 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 43 1 6 4 6 2 7 4 44 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 45 1 12 7 9 2 13 7 10 1 14 8 11 1 15 9 12 1 16 9 11 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 1 21 14 17 1 22 14 46 1 23 15 47 1 24 15 48 1 25 15 49 1 26 16 18 1 27 17 19 2 28 17 20 1 29 18 21 1 30 18 22 2 31 19 23 1 32 19 50 1 33 20 24 2 34 20 51 1 35 21 25 1 36 21 26 1 37 22 27 1 38 22 28 1 39 23 29 2 40 23 52 1 41 24 29 1 42 24 53 1 43 25 30 1 44 25 27 2 45 26 54 1 46 26 55 1 47 26 56 1 48 27 31 1 49 28 32 2 50 28 33 1 51 29 57 1 52 30 34 2 53 30 58 1 54 31 35 2 55 31 59 1 56 33 36 1 57 33 60 1 58 34 35 1 59 34 61 1 60 35 37 1 61 36 38 2 62 36 39 1 63 38 40 1 64 38 62 1 65 39 41 2 66 39 63 1 67 40 42 2 68 40 64 1 69 41 42 1 70 41 65 1 71 42 66 1 @SUBSTRUCTURE 1 noname 1