@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4198 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1373 1.8579 0.5306 Cl 1 noname -0.0766 2 C1 4.8363 2.2130 -1.1043 C.2 1 noname 0.0158 3 C2 3.6583 1.8030 -1.7882 C.2 1 noname 0.0269 4 C3 5.8232 2.9520 -1.7842 C.2 1 noname -0.0208 5 C4 2.6583 1.0541 -1.1141 C.2 1 noname 0.0589 6 C5 3.5003 2.1481 -3.1591 C.2 1 noname 0.0158 7 C6 5.6561 3.2881 -3.1341 C.2 1 noname -0.0361 8 C7 2.6892 -0.3677 -1.0741 C.2 1 noname 0.1094 9 C8 1.6092 1.7201 -0.4641 C.2 1 noname 0.0091 10 Cl2 2.1392 1.7121 -4.0800 Cl 1 noname -0.0766 11 C9 4.5002 2.8871 -3.8180 C.2 1 noname -0.0208 12 O1 3.6221 -0.9767 -1.6500 O.2 1 noname -0.2730 13 N1 1.7082 -1.0756 -0.4100 N.3 1 noname -0.1036 14 C10 0.6092 0.9942 0.2139 C.2 1 noname -0.0141 15 C11 0.6801 -0.4186 0.2289 C.2 1 noname 0.0438 16 C12 1.7341 -2.5086 -0.3660 C.3 1 noname 0.0012 17 C13 -0.4577 1.6292 0.8769 C.2 1 noname -0.0262 18 N2 -0.2868 -1.1095 0.8869 N.2 1 noname -0.2333 19 C14 -1.4308 0.8683 1.5409 C.2 1 noname -0.0280 20 C15 -1.3288 -0.5335 1.5420 C.2 1 noname 0.0312 21 N3 -2.2819 -1.2554 2.1860 N.3 1 noname -0.0012 22 C16 -2.3449 -2.6083 2.2870 C.2 1 noname -0.0416 23 C17 -1.2180 -3.4232 2.5271 C.2 1 noname -0.0467 24 C18 -3.6140 -3.2123 2.1981 C.2 1 noname -0.0467 25 C19 -1.3591 -4.8162 2.6531 C.2 1 noname -0.0311 26 C20 -3.7540 -4.6052 2.3231 C.2 1 noname -0.0311 27 C21 -2.6251 -5.4191 2.5502 C.2 1 noname -0.0232 28 O2 -2.6811 -6.7770 2.6852 O.3 1 noname -0.2812 29 C22 -3.9082 -7.5080 2.5963 C.3 1 noname 0.0423 30 H1 6.6731 3.2510 -1.3021 H 1 noname 0.0638 31 H2 6.3771 3.8231 -3.6200 H 1 noname 0.0623 32 H3 1.5682 2.7422 -0.4810 H 1 noname 0.0638 33 H4 4.3972 3.1401 -4.8029 H 1 noname 0.0638 34 H5 0.8191 -2.9045 -0.8099 H 1 noname 0.0404 35 H6 1.7950 -2.8415 0.6720 H 1 noname 0.0404 36 H7 2.5821 -2.9305 -0.9069 H 1 noname 0.0404 37 H8 -0.5308 2.6482 0.8789 H 1 noname 0.0631 38 H9 -2.2038 1.3323 2.0200 H 1 noname 0.0656 39 H10 -3.0149 -0.7554 2.5770 H 1 noname 0.1357 40 H11 -0.2921 -3.0062 2.6201 H 1 noname 0.0640 41 H12 -4.4430 -2.6372 2.0401 H 1 noname 0.0640 42 H13 -0.5351 -5.3921 2.8242 H 1 noname 0.0650 43 H14 -4.6821 -5.0211 2.2492 H 1 noname 0.0650 44 H15 -3.6962 -8.5679 2.7333 H 1 noname 0.0535 45 H16 -4.5992 -7.1840 3.3753 H 1 noname 0.0535 46 H17 -4.3642 -7.3639 1.6164 H 1 noname 0.0535 @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 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 31 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 32 1 18 11 33 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 34 1 25 16 35 1 26 16 36 1 27 17 19 2 28 17 37 1 29 18 20 2 30 19 20 1 31 19 38 1 32 20 21 1 33 21 22 1 34 21 39 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 40 1 39 24 26 2 40 24 41 1 41 25 27 2 42 25 42 1 43 26 27 1 44 26 43 1 45 27 28 1 46 28 29 1 47 29 44 1 48 29 45 1 49 29 46 1 @SUBSTRUCTURE 1 noname 1