@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443635 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.1020 -1.4402 1.3501 Cl 1 noname -0.0645 2 C1 14.7979 -3.0921 1.1412 C.2 1 noname 0.0583 3 C2 15.7758 -4.0730 1.4242 C.2 1 noname 0.0576 4 C3 13.5289 -3.4840 0.6733 C.2 1 noname 0.0038 5 S1 17.3657 -3.6619 2.0063 S 1 noname -0.0884 6 C4 15.4657 -5.4328 1.2303 C.2 1 noname 0.0530 7 C5 13.2289 -4.8428 0.4863 C.2 1 noname 0.0106 8 O1 18.0166 -2.6339 0.9823 O.2 1 noname -0.1937 9 O2 18.1226 -4.9858 2.4583 O.2 1 noname -0.1937 10 N1 17.1346 -2.8029 3.4373 N.3 1 noname 0.0808 11 C6 14.1978 -5.8228 0.7633 C.2 1 noname 0.0119 12 C7 18.1445 -2.3019 4.1783 C.2 1 noname -0.0099 13 Cl2 13.8397 -7.4607 0.5364 Cl 1 noname -0.0816 14 C8 19.4964 -2.4578 3.8214 C.2 1 noname -0.0361 15 C9 17.8275 -1.5979 5.3523 C.2 1 noname -0.0361 16 C10 20.5103 -1.9228 4.6324 C.2 1 noname -0.0267 17 C11 18.8444 -1.0628 6.1603 C.2 1 noname -0.0267 18 C12 20.2123 -1.2138 5.8224 C.2 1 noname -0.0416 19 C13 21.2722 -0.6898 6.6244 C.2 1 noname 0.0522 20 N2 22.5671 -0.8877 6.2254 N.2 1 noname -0.2222 21 C14 21.0721 0.0352 7.8324 C.2 1 noname 0.0087 22 C15 23.6160 -0.4196 6.9405 C.2 1 noname 0.1222 23 N3 22.1341 0.5042 8.5464 N.2 1 noname -0.2068 24 N4 24.9409 -0.4876 6.7556 N.3 1 noname -0.0299 25 C16 23.3930 0.2813 8.1075 C.2 1 noname 0.0629 26 N5 25.5618 0.1223 7.7256 N.2 1 noname -0.3624 27 C17 24.6488 0.6143 8.5865 C.2 1 noname 0.0807 28 N6 24.9187 1.3033 9.7025 N.3 1 noname -0.0955 29 H1 12.8129 -2.7850 0.4663 H 1 noname 0.0639 30 H2 16.1737 -6.1408 1.4333 H 1 noname 0.0655 31 H3 12.3029 -5.1098 0.1474 H 1 noname 0.0638 32 H4 16.2246 -2.6579 3.7363 H 1 noname 0.1506 33 H5 19.7514 -2.9628 2.9725 H 1 noname 0.0639 34 H6 16.8514 -1.4728 5.6254 H 1 noname 0.0639 35 H7 21.4792 -2.0588 4.3405 H 1 noname 0.0630 36 H8 18.5653 -0.5618 7.0023 H 1 noname 0.0630 37 H9 20.1361 0.2192 8.1904 H 1 noname 0.0862 38 H10 25.3738 -0.9275 6.0086 H 1 noname 0.1772 39 H11 25.8387 1.4844 9.9496 H 1 noname 0.1259 40 H12 24.1927 1.6204 10.2616 H 1 noname 0.1259 @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 29 1 8 5 8 2 9 5 9 2 10 5 10 1 11 6 11 2 12 6 30 1 13 7 11 1 14 7 31 1 15 10 12 1 16 10 32 1 17 11 13 1 18 12 14 2 19 12 15 1 20 14 16 1 21 14 33 1 22 15 17 2 23 15 34 1 24 16 18 2 25 16 35 1 26 17 18 1 27 17 36 1 28 18 19 1 29 19 20 2 30 19 21 1 31 20 22 1 32 21 23 2 33 21 37 1 34 22 24 1 35 22 25 2 36 23 25 1 37 24 26 1 38 24 38 1 39 25 27 1 40 26 27 2 41 27 28 1 42 28 39 1 43 28 40 1 @SUBSTRUCTURE 1 noname 1