@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444375 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 23.4476 -0.2643 0.7931 Cl 1 noname -0.0718 2 C1 24.9026 -1.1233 0.6481 C.2 1 noname 0.0245 3 C2 24.9286 -2.5293 0.5022 C.2 1 noname 0.0239 4 C3 26.1136 -0.4082 0.6862 C.2 1 noname -0.0073 5 N1 23.7985 -3.2783 0.4632 N.3 1 noname -0.1269 6 C4 26.1656 -3.1963 0.4182 C.2 1 noname 0.0153 7 C5 27.3406 -1.0832 0.5902 C.2 1 noname -0.0097 8 C6 23.0154 -3.4362 -0.6387 C.2 1 noname 0.1234 9 C7 27.3876 -2.4882 0.4572 C.2 1 noname -0.0026 10 O1 23.3384 -2.8502 -1.7007 O.2 1 noname -0.2701 11 C8 21.8473 -4.2452 -0.6176 C.2 1 noname 0.1147 12 C9 28.6206 -3.1762 0.3703 C.2 1 noname 0.0132 13 C10 21.4123 -4.9502 0.5464 C.2 1 noname 0.1282 14 C11 21.0603 -4.3832 -1.7766 C.2 1 noname 0.0444 15 O2 28.6705 -4.4132 0.5623 O.2 1 noname -0.2959 16 N2 29.7706 -2.5231 0.0743 N.3 1 noname -0.0747 17 O3 22.0303 -4.9022 1.6325 O.2 1 noname -0.2690 18 N3 20.2872 -5.7162 0.5184 N.3 1 noname -0.1036 19 C12 19.8952 -5.1842 -1.7806 C.2 1 noname 0.0279 20 C13 31.0276 -3.1781 -0.0185 C.3 1 noname 0.0289 21 C14 19.5252 -5.8532 -0.5975 C.2 1 noname 0.0704 22 C15 19.0711 -5.3602 -2.9035 C.2 1 noname 0.0389 23 C16 32.0766 -2.2100 -0.3735 C.2 1 noname -0.0158 24 N4 18.4171 -6.6302 -0.5714 N.2 1 noname -0.1689 25 N5 17.9740 -6.1512 -2.8155 N.2 1 noname -0.1957 26 C17 32.1125 -1.4969 -1.5685 C.2 1 noname 0.0168 27 C18 33.1626 -1.8910 0.4305 C.2 1 noname -0.0202 28 C19 17.6350 -6.7881 -1.6694 C.2 1 noname 0.1242 29 S1 33.4665 -0.4268 -1.7285 S.3 1 noname -0.2276 30 C20 33.9915 -0.9489 -0.1624 C.2 1 noname 0.0110 31 O4 16.5209 -7.5681 -1.6554 O.3 1 noname -0.2091 32 C21 16.1518 -8.2561 -0.4593 C.3 1 noname 0.0456 33 H1 26.1115 0.6078 0.7902 H 1 noname 0.0639 34 H2 23.5484 -3.7483 1.2733 H 1 noname 0.1375 35 H3 26.1706 -4.2143 0.3213 H 1 noname 0.0648 36 H4 28.2025 -0.5371 0.6283 H 1 noname 0.0631 37 H5 21.3292 -3.8991 -2.6356 H 1 noname 0.0640 38 H6 29.7335 -1.5671 -0.0826 H 1 noname 0.1317 39 H7 20.0212 -6.1822 1.3255 H 1 noname 0.1390 40 H8 31.2605 -3.6471 0.9405 H 1 noname 0.0483 41 H9 30.9845 -3.9541 -0.7855 H 1 noname 0.0483 42 H10 19.2901 -4.8981 -3.7865 H 1 noname 0.0848 43 H11 31.4025 -1.5959 -2.2945 H 1 noname 0.0742 44 H12 33.3315 -2.2989 1.3495 H 1 noname 0.0634 45 H13 34.8385 -0.5958 0.2835 H 1 noname 0.0739 46 H14 15.9628 -7.5420 0.3447 H 1 noname 0.0536 47 H15 16.9458 -8.9421 -0.1572 H 1 noname 0.0536 48 H16 15.2428 -8.8281 -0.6462 H 1 noname 0.0536 @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 33 1 8 5 8 1 9 5 34 1 10 6 9 2 11 6 35 1 12 7 9 1 13 7 36 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 37 1 25 16 20 1 26 16 38 1 27 18 21 1 28 18 39 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 40 1 33 20 41 1 34 21 24 1 35 22 25 2 36 22 42 1 37 23 26 2 38 23 27 1 39 24 28 2 40 25 28 1 41 26 29 1 42 26 43 1 43 27 30 2 44 27 44 1 45 28 31 1 46 29 30 1 47 30 45 1 48 31 32 1 49 32 46 1 50 32 47 1 51 32 48 1 @SUBSTRUCTURE 1 noname 1