@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3456 49 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3288 2.5081 -3.8536 Cl 1 noname -0.0776 2 C1 3.5788 2.6252 -2.7066 C.2 1 noname 0.0091 3 C2 3.4537 2.1713 -1.3635 C.2 1 noname 0.0251 4 C3 4.7877 3.1952 -3.1475 C.2 1 noname -0.0220 5 C4 4.5657 2.3023 -0.4855 C.2 1 noname 0.0091 6 C5 2.2387 1.5953 -0.9075 C.2 1 noname -0.0074 7 C6 5.8757 3.3203 -2.2735 C.2 1 noname -0.0426 8 Cl2 4.5366 1.8093 1.1415 Cl 1 noname -0.0776 9 C7 5.7646 2.8763 -0.9494 C.2 1 noname -0.0220 10 C8 2.0646 0.1954 -0.8115 C.2 1 noname 0.0526 11 C9 1.1626 2.4284 -0.5334 C.2 1 noname -0.0046 12 N1 0.8886 -0.3144 -0.3684 N.2 1 noname -0.2208 13 N2 3.0316 -0.6704 -1.1494 N.3 1 noname -0.1126 14 C10 -0.0433 1.8664 -0.0784 C.2 1 noname -0.0219 15 C11 -0.1573 0.4635 -0.0033 C.2 1 noname 0.0529 16 C12 -1.1593 2.6215 0.3135 C.2 1 noname 0.0252 17 N3 -1.3054 -0.1023 0.4326 N.2 1 noname -0.1925 18 N4 -2.2793 1.9915 0.7416 N.2 1 noname -0.2255 19 C13 -2.3754 0.6397 0.8117 C.2 1 noname 0.0993 20 N5 -3.5204 0.0397 1.2477 N.3 1 noname -0.0605 21 C14 -3.6125 -1.3861 1.3328 C.3 1 noname 0.0069 22 C15 -4.6435 0.8377 1.6217 C.3 1 noname -0.0055 23 C16 -2.8226 -1.9151 2.5438 C.3 1 noname -0.0271 24 C17 -2.8746 -3.4500 2.6158 C.3 1 noname -0.0012 25 N6 -2.4036 -4.0969 1.3719 N.3 1 noname -0.3092 26 C18 -0.9677 -3.8479 1.1400 C.3 1 noname -0.0136 27 C19 -2.6367 -5.5499 1.4589 C.3 1 noname -0.0136 28 H1 4.8887 3.5243 -4.1095 H 1 noname 0.0638 29 H2 6.7486 3.7353 -2.6004 H 1 noname 0.0623 30 H3 6.5685 2.9764 -0.3264 H 1 noname 0.0638 31 H4 1.2576 3.4444 -0.5934 H 1 noname 0.0638 32 H5 2.8725 -1.6234 -1.0693 H 1 noname 0.1258 33 H6 3.8875 -0.3454 -1.4694 H 1 noname 0.1258 34 H7 -1.1354 3.6415 0.2806 H 1 noname 0.0848 35 H8 -4.6525 -1.6951 1.4468 H 1 noname 0.0436 36 H9 -3.2315 -1.8371 0.4138 H 1 noname 0.0436 37 H10 -5.4755 0.2188 1.9598 H 1 noname 0.0399 38 H11 -4.3635 1.5098 2.4348 H 1 noname 0.0399 39 H12 -4.9765 1.4298 0.7678 H 1 noname 0.0399 40 H13 -1.7846 -1.5901 2.4888 H 1 noname 0.0293 41 H14 -3.2616 -1.5060 3.4548 H 1 noname 0.0293 42 H15 -2.2717 -3.7829 3.4619 H 1 noname 0.0430 43 H16 -3.9116 -3.7389 2.7969 H 1 noname 0.0430 44 H17 -0.6328 -4.4048 0.2640 H 1 noname 0.0394 45 H18 -0.7968 -2.7888 0.9520 H 1 noname 0.0394 46 H19 -0.3808 -4.1599 2.0060 H 1 noname 0.0394 47 H20 -2.3128 -6.0308 0.5340 H 1 noname 0.0394 48 H21 -2.0818 -5.9758 2.2970 H 1 noname 0.0394 49 H22 -3.7007 -5.7458 1.5970 H 1 noname 0.0394 @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 28 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 29 1 14 9 30 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 31 1 19 12 15 1 20 13 32 1 21 13 33 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 34 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 22 1 32 21 23 1 33 21 35 1 34 21 36 1 35 22 37 1 36 22 38 1 37 22 39 1 38 23 24 1 39 23 40 1 40 23 41 1 41 24 25 1 42 24 42 1 43 24 43 1 44 25 26 1 45 25 27 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1