@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444357 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 36.1046 -15.8071 0.7906 Cl 1 noname -0.0717 2 C1 37.7686 -15.4841 0.8537 C.2 1 noname 0.0246 3 C2 38.5165 -15.1880 -0.3092 C.2 1 noname 0.0239 4 C3 38.4035 -15.5090 2.1098 C.2 1 noname -0.0073 5 N1 37.8935 -15.1869 -1.5222 N.3 1 noname -0.1269 6 C4 39.9035 -14.9529 -0.1862 C.2 1 noname 0.0154 7 C5 39.7786 -15.2470 2.2149 C.2 1 noname -0.0097 8 C6 38.0984 -14.3219 -2.5572 C.2 1 noname 0.1234 9 C7 40.5515 -14.9629 1.0689 C.2 1 noname -0.0026 10 O1 38.9544 -13.4127 -2.4401 O.2 1 noname -0.2701 11 C8 37.3474 -14.4118 -3.7602 C.2 1 noname 0.1148 12 C9 41.9375 -14.6898 1.1839 C.2 1 noname 0.0138 13 C10 36.3383 -15.4008 -3.9761 C.2 1 noname 0.1281 14 C11 37.5783 -13.4997 -4.8082 C.2 1 noname 0.0455 15 O2 42.5335 -14.8988 2.2670 O.2 1 noname -0.2958 16 N2 42.6385 -14.1777 0.1419 N.3 1 noname -0.0727 17 O3 36.0442 -16.2638 -3.1211 O.2 1 noname -0.2690 18 N3 35.6412 -15.4427 -5.1461 N.3 1 noname -0.1051 19 C12 36.8423 -13.5646 -6.0122 C.2 1 noname 0.0308 20 C13 44.0245 -13.8426 0.1820 C.3 1 noname 0.0407 21 C14 35.8592 -14.5636 -6.1581 C.2 1 noname 0.0590 22 C15 37.0282 -12.6836 -7.0902 C.2 1 noname 0.0273 23 C16 44.7555 -14.6617 -0.8129 C.2 1 noname -0.0472 24 C17 44.1945 -12.3345 -0.0979 C.3 1 noname -0.0207 25 N4 35.1371 -14.6496 -7.3001 N.2 1 noname -0.2077 26 N5 36.2751 -12.8195 -8.2092 N.2 1 noname -0.2345 27 C18 44.4255 -14.6046 -2.1839 C.2 1 noname -0.0522 28 C19 45.7976 -15.5197 -0.3998 C.2 1 noname -0.0522 29 C20 43.5394 -11.4904 1.0051 C.3 1 noname -0.0058 30 C21 35.3351 -13.7875 -8.3271 C.2 1 noname 0.0599 31 C22 45.1225 -15.3846 -3.1229 C.2 1 noname -0.0592 32 C23 46.4975 -16.2997 -1.3368 C.2 1 noname -0.0592 33 N6 43.7644 -10.0703 0.7332 N.3 1 noname -0.3303 34 C24 34.5440 -13.8934 -9.5511 C.3 1 noname 0.0662 35 C25 46.1595 -16.2316 -2.6988 C.2 1 noname -0.0613 36 H1 37.8715 -15.7160 2.9569 H 1 noname 0.0639 37 H2 37.1864 -15.8399 -1.6352 H 1 noname 0.1375 38 H3 40.4465 -14.7729 -1.0321 H 1 noname 0.0648 39 H4 40.2125 -15.2659 3.1390 H 1 noname 0.0631 40 H5 38.2903 -12.7736 -4.7042 H 1 noname 0.0640 41 H6 42.1644 -14.0176 -0.6880 H 1 noname 0.1320 42 H7 34.9631 -16.1257 -5.2581 H 1 noname 0.1390 43 H8 44.4375 -14.0316 1.1771 H 1 noname 0.0520 44 H9 37.7252 -11.9405 -7.0402 H 1 noname 0.0847 45 H10 45.2585 -12.0915 -0.1338 H 1 noname 0.0299 46 H11 43.7394 -12.0745 -1.0549 H 1 noname 0.0299 47 H12 43.6724 -13.9935 -2.5019 H 1 noname 0.0626 48 H13 46.0505 -15.5776 0.5872 H 1 noname 0.0626 49 H14 42.4664 -11.6824 1.0312 H 1 noname 0.0426 50 H15 43.9744 -11.7454 1.9722 H 1 noname 0.0426 51 H16 44.8764 -15.3356 -4.1119 H 1 noname 0.0622 52 H17 47.2495 -16.9157 -1.0277 H 1 noname 0.0622 53 H18 43.3443 -9.5493 1.5063 H 1 noname 0.1184 54 H19 44.7724 -9.9143 0.7842 H 1 noname 0.1184 55 H20 33.8319 -14.7154 -9.4691 H 1 noname 0.0312 56 H21 34.0009 -12.9623 -9.7121 H 1 noname 0.0312 57 H22 35.2079 -14.0754 -10.3961 H 1 noname 0.0312 58 H23 46.6674 -16.7986 -3.3788 H 1 noname 0.0622 @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 36 1 8 5 8 1 9 5 37 1 10 6 9 2 11 6 38 1 12 7 9 1 13 7 39 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 40 1 25 16 20 1 26 16 41 1 27 18 21 1 28 18 42 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 43 1 34 21 25 1 35 22 26 2 36 22 44 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 45 1 41 24 46 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 47 1 46 28 32 2 47 28 48 1 48 29 33 1 49 29 49 1 50 29 50 1 51 30 34 1 52 31 35 2 53 31 51 1 54 32 35 1 55 32 52 1 56 33 53 1 57 33 54 1 58 34 55 1 59 34 56 1 60 34 57 1 61 35 58 1 @SUBSTRUCTURE 1 noname 1