@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3464 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.6015 1.8028 1.1715 Cl 1 noname -0.0776 2 C1 4.6334 2.3338 -0.4433 C.2 1 noname 0.0091 3 C2 3.5194 2.2309 -1.3222 C.2 1 noname 0.0251 4 C3 5.8383 2.9018 -0.8972 C.2 1 noname -0.0220 5 C4 3.6473 2.7079 -2.6561 C.2 1 noname 0.0091 6 C5 2.3004 1.6549 -0.8772 C.2 1 noname -0.0074 7 C6 5.9532 3.3699 -2.2132 C.2 1 noname -0.0426 8 Cl2 2.3923 2.6310 -3.8011 Cl 1 noname -0.0776 9 C7 4.8633 3.2729 -3.0881 C.2 1 noname -0.0220 10 C8 2.0823 0.2590 -0.9041 C.2 1 noname 0.0526 11 C9 1.2664 2.4829 -0.3911 C.2 1 noname -0.0047 12 N1 0.9023 -0.2529 -0.4741 N.2 1 noname -0.2208 13 N2 3.0102 -0.6029 -1.3491 N.3 1 noname -0.1126 14 C10 0.0553 1.9200 0.0469 C.2 1 noname -0.0226 15 C11 -0.1076 0.5181 -0.0061 C.2 1 noname 0.0525 16 C12 -1.0216 2.6720 0.5409 C.2 1 noname 0.0249 17 N3 -1.2646 -0.0508 0.4039 N.2 1 noname -0.1940 18 N4 -2.1556 2.0450 0.9370 N.2 1 noname -0.2270 19 C13 -2.2897 0.6961 0.8739 C.2 1 noname 0.0980 20 N5 -3.4227 0.0802 1.2570 N.3 1 noname -0.0682 21 C14 -4.5557 0.7852 1.7410 C.3 1 noname 0.0041 22 C15 -5.7168 -0.1836 2.0151 C.3 1 noname -0.0273 23 C16 -6.1068 -0.9965 0.7661 C.3 1 noname -0.0005 24 N6 -6.2439 -0.1475 -0.4357 N.3 1 noname -0.3006 25 C17 -6.3570 -0.9954 -1.6376 C.3 1 noname 0.0111 26 C18 -7.4239 0.7355 -0.3447 C.3 1 noname 0.0111 27 C19 -6.4420 -0.1154 -2.8926 C.3 1 noname 0.0108 28 C20 -7.5130 1.6165 -1.5996 C.3 1 noname 0.0108 29 N7 -7.6160 0.7726 -2.8045 N.3 1 noname -0.3037 30 C21 -7.6921 1.6216 -4.0055 C.3 1 noname -0.0132 31 H1 6.6442 2.9819 -0.2742 H 1 noname 0.0638 32 H2 6.8302 3.7799 -2.5341 H 1 noname 0.0623 33 H3 4.9662 3.6169 -4.0440 H 1 noname 0.0638 34 H4 1.3963 3.4959 -0.3591 H 1 noname 0.0638 35 H5 2.8212 -1.5538 -1.3510 H 1 noname 0.1258 36 H6 3.8662 -0.2758 -1.6650 H 1 noname 0.1258 37 H7 -0.9606 3.6890 0.6039 H 1 noname 0.0848 38 H8 -3.4698 -0.8846 1.1800 H 1 noname 0.1312 39 H9 -4.8738 1.5233 1.0021 H 1 noname 0.0433 40 H10 -4.2978 1.3003 2.6671 H 1 noname 0.0433 41 H11 -6.5788 0.3883 2.3581 H 1 noname 0.0293 42 H12 -5.4268 -0.8745 2.8081 H 1 noname 0.0293 43 H13 -5.3219 -1.7344 0.5922 H 1 noname 0.0431 44 H14 -7.0399 -1.5275 0.9612 H 1 noname 0.0431 45 H15 -5.4760 -1.6333 -1.7206 H 1 noname 0.0443 46 H16 -7.2470 -1.6243 -1.5766 H 1 noname 0.0443 47 H17 -8.3359 0.1435 -0.2536 H 1 noname 0.0443 48 H18 -7.3370 1.3895 0.5233 H 1 noname 0.0443 49 H19 -6.5361 -0.7603 -3.7675 H 1 noname 0.0443 50 H20 -5.5261 0.4726 -2.9805 H 1 noname 0.0443 51 H21 -8.3970 2.2505 -1.5205 H 1 noname 0.0443 52 H22 -6.6250 2.2495 -1.6546 H 1 noname 0.0443 53 H23 -8.5701 2.2656 -3.9444 H 1 noname 0.0394 54 H24 -6.7991 2.2426 -4.0924 H 1 noname 0.0394 55 H25 -7.7791 0.9947 -4.8934 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 31 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 32 1 14 9 33 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 34 1 19 12 15 1 20 13 35 1 21 13 36 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 37 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 38 1 32 21 22 1 33 21 39 1 34 21 40 1 35 22 23 1 36 22 41 1 37 22 42 1 38 23 24 1 39 23 43 1 40 23 44 1 41 24 25 1 42 24 26 1 43 25 27 1 44 25 45 1 45 25 46 1 46 26 28 1 47 26 47 1 48 26 48 1 49 27 29 1 50 27 49 1 51 27 50 1 52 28 29 1 53 28 51 1 54 28 52 1 55 29 30 1 56 30 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1