@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444624 37 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.8683 -6.4181 -0.6315 Cl 1 noname -0.0001 2 C1 7.2752 -5.0720 0.1945 C.2 1 noname 0.0880 3 N1 8.0731 -4.3839 1.0405 N.2 1 noname -0.2148 4 N2 5.9981 -4.6689 0.0195 N.2 1 noname -0.2250 5 C2 7.6601 -3.2938 1.7346 C.2 1 noname 0.0454 6 C3 5.5021 -3.5918 0.6716 C.2 1 noname 0.0494 7 N3 8.4910 -2.6168 2.5796 N.3 1 noname 0.0093 8 C4 6.3270 -2.8528 1.5676 C.2 1 noname -0.0175 9 C5 4.1620 -3.2178 0.4516 C.2 1 noname 0.0435 10 C6 9.7940 -2.8457 2.9196 C.2 1 noname 0.0041 11 C7 5.7870 -1.7307 2.2417 C.2 1 noname 0.0291 12 C8 3.6570 -2.1017 1.1326 C.2 1 noname 0.0661 13 C9 10.3500 -1.9197 3.8257 C.2 1 noname -0.0335 14 C10 10.6129 -3.9047 2.4597 C.2 1 noname -0.0335 15 C11 4.4499 -1.3756 2.0077 C.2 1 noname 0.0517 16 O1 2.4219 -1.5727 1.0757 O.3 1 noname -0.2409 17 C12 11.6799 -2.0376 4.2618 C.2 1 noname 0.0123 18 C13 11.9429 -4.0266 2.8977 C.2 1 noname 0.0123 19 O2 3.7478 -0.3596 2.5388 O.3 1 noname -0.2433 20 C14 2.4319 -0.4476 1.9697 C.3 1 noname 0.1587 21 C15 12.4829 -3.0956 3.8008 C.2 1 noname -0.0114 22 S1 14.1298 -3.2516 4.3268 S 1 noname -0.0379 23 O3 14.4308 -2.2065 5.4879 O.2 1 noname -0.1973 24 O4 14.4888 -4.7985 4.4039 O.2 1 noname -0.1973 25 C16 15.1108 -2.6655 2.9359 C.3 1 noname 0.0505 26 H1 8.0940 -1.8457 3.0097 H 1 noname 0.1357 27 H2 3.5679 -3.7448 -0.1893 H 1 noname 0.0674 28 H3 6.3459 -1.1777 2.8917 H 1 noname 0.0659 29 H4 9.7829 -1.1446 4.1747 H 1 noname 0.0639 30 H5 10.2609 -4.6007 1.8087 H 1 noname 0.0639 31 H6 12.0629 -1.3546 4.9158 H 1 noname 0.0639 32 H7 12.5198 -4.7956 2.5578 H 1 noname 0.0639 33 H8 2.2018 0.4653 1.4198 H 1 noname 0.0892 34 H9 1.6948 -0.5955 2.7598 H 1 noname 0.0892 35 H10 16.1688 -2.7425 3.1859 H 1 noname 0.0430 36 H11 14.9007 -3.2765 2.0579 H 1 noname 0.0430 37 H12 14.8617 -1.6265 2.7259 H 1 noname 0.0430 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 8 1 10 7 10 1 11 7 26 1 12 8 11 2 13 9 12 1 14 9 27 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 28 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 29 1 23 14 18 2 24 14 30 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 31 1 29 18 21 1 30 18 32 1 31 19 20 1 32 20 33 1 33 20 34 1 34 21 22 1 35 22 23 2 36 22 24 2 37 22 25 1 38 25 35 1 39 25 36 1 40 25 37 1 @SUBSTRUCTURE 1 noname 1