@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439723 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 22.4018 -6.6759 8.4854 S.3 1 noname -0.1497 2 C1 21.7137 -7.9579 7.5334 C.2 1 noname 0.1124 3 C2 22.6817 -7.8719 9.6995 C.2 1 noname 0.0467 4 N1 21.7117 -9.1739 8.1055 N.2 1 noname -0.1909 5 N2 21.1937 -7.7998 6.2985 N.3 1 noname -0.0929 6 C3 22.2537 -9.1429 9.3276 C.2 1 noname 0.0352 7 C4 23.2697 -7.6518 10.9546 C.2 1 noname 0.0017 8 C5 21.1296 -6.6328 5.6205 C.2 1 noname 0.1389 9 C6 22.4037 -10.2298 10.2006 C.2 1 noname -0.0042 10 C7 23.4347 -8.7278 11.8647 C.2 1 noname -0.0245 11 O1 21.5686 -5.5547 6.0805 O.2 1 noname -0.2741 12 C8 20.5176 -6.6257 4.2865 C.3 1 noname 0.0228 13 C9 22.9916 -10.0158 11.4617 C.2 1 noname -0.0289 14 C10 24.0286 -8.5188 13.1467 C.2 1 noname -0.0334 15 C11 19.0365 -7.0456 4.3435 C.3 1 noname -0.0321 16 C12 23.6286 -9.2577 14.2798 C.2 1 noname 0.0073 17 C13 25.0466 -7.5597 13.3498 C.2 1 noname 0.0007 18 C14 18.3964 -7.0096 2.9446 C.3 1 noname -0.0013 19 N3 24.2035 -9.0347 15.4839 N.2 1 noname -0.2569 20 C15 25.6456 -7.3317 14.6098 C.2 1 noname 0.0117 21 N4 18.5694 -5.7075 2.2636 N.3 1 noname -0.3032 22 C16 25.1775 -8.1176 15.6879 C.2 1 noname 0.0560 23 C17 26.7105 -6.2956 14.7068 C.3 1 noname 0.4191 24 C18 18.1254 -5.8345 0.8596 C.3 1 noname -0.0018 25 C19 17.8043 -4.6375 2.9427 C.3 1 noname -0.0018 26 N5 25.6345 -8.0275 16.9459 N.3 1 noname -0.1108 27 F1 27.2555 -6.1136 15.9539 F 1 noname -0.1660 28 F2 27.7545 -6.6176 13.8719 F 1 noname -0.1660 29 F3 26.2125 -5.0746 14.3199 F 1 noname -0.1660 30 C20 18.3644 -4.5244 0.0946 C.3 1 noname -0.0403 31 C21 18.0253 -3.2874 2.2447 C.3 1 noname -0.0403 32 C22 17.6053 -3.3764 0.7717 C.3 1 noname -0.0509 33 H1 20.8326 -8.5878 5.8655 H 1 noname 0.1394 34 H2 23.5606 -6.7048 11.2006 H 1 noname 0.0644 35 H3 22.0916 -11.1608 9.9257 H 1 noname 0.0646 36 H4 20.5875 -5.6217 3.8666 H 1 noname 0.0361 37 H5 21.0635 -7.3147 3.6415 H 1 noname 0.0361 38 H6 23.1036 -10.8177 12.0827 H 1 noname 0.0629 39 H7 18.9594 -8.0636 4.7276 H 1 noname 0.0284 40 H8 18.4874 -6.3826 5.0136 H 1 noname 0.0284 41 H9 22.8915 -9.9607 14.2139 H 1 noname 0.0846 42 H10 25.3785 -7.0086 12.5568 H 1 noname 0.0637 43 H11 18.8724 -7.7886 2.3466 H 1 noname 0.0430 44 H12 17.3344 -7.2456 3.0336 H 1 noname 0.0430 45 H13 17.0633 -6.0864 0.8217 H 1 noname 0.0430 46 H14 18.6924 -6.6255 0.3666 H 1 noname 0.0430 47 H15 16.7393 -4.8764 2.9427 H 1 noname 0.0430 48 H16 18.1433 -4.5344 3.9727 H 1 noname 0.0430 49 H17 25.2584 -8.6045 17.6280 H 1 noname 0.1258 50 H18 26.3305 -7.3985 17.1820 H 1 noname 0.1258 51 H19 18.0153 -4.6334 -0.9332 H 1 noname 0.0279 52 H20 19.4323 -4.3004 0.0877 H 1 noname 0.0279 53 H21 19.0813 -3.0203 2.3047 H 1 noname 0.0279 54 H22 17.4343 -2.5193 2.7447 H 1 noname 0.0279 55 H23 17.8363 -2.4373 0.2687 H 1 noname 0.0267 56 H24 16.5322 -3.5623 0.7097 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 33 1 10 6 9 1 11 7 10 2 12 7 34 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 35 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 36 1 21 12 37 1 22 13 38 1 23 14 16 2 24 14 17 1 25 15 18 1 26 15 39 1 27 15 40 1 28 16 19 1 29 16 41 1 30 17 20 2 31 17 42 1 32 18 21 1 33 18 43 1 34 18 44 1 35 19 22 2 36 20 23 1 37 20 22 1 38 21 24 1 39 21 25 1 40 22 26 1 41 23 27 1 42 23 28 1 43 23 29 1 44 24 30 1 45 24 45 1 46 24 46 1 47 25 31 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 30 32 1 53 30 51 1 54 30 52 1 55 31 32 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1