@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442269 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.3822 -21.7641 -1.6419 Cl 1 noname -0.0607 2 C1 15.3571 -22.3251 -0.3638 C.2 1 noname 0.0542 3 C2 15.1831 -21.7130 0.9011 C.2 1 noname 0.0560 4 C3 16.3370 -23.3490 -0.5388 C.2 1 noname 0.0302 5 F1 14.2960 -20.7770 1.1192 F 1 noname -0.1575 6 C4 15.9810 -22.0970 1.9872 C.2 1 noname 0.0108 7 C5 17.1469 -23.7049 0.5782 C.2 1 noname 0.0006 8 C6 16.5150 -24.0339 -1.8597 C.3 1 noname 0.0348 9 C7 16.9600 -23.0819 1.8253 C.2 1 noname -0.0095 10 Cl2 18.3778 -24.8738 0.5322 Cl 1 noname -0.0816 11 S1 16.5229 -25.8378 -1.7237 S.3 1 noname -0.1008 12 C8 17.7899 -23.5609 -2.5817 C.3 1 noname -0.0487 13 C9 15.0489 -26.3628 -0.9656 C.2 1 noname -0.0049 14 C10 15.0458 -27.5377 -0.2046 C.2 1 noname 0.0423 15 C11 13.8478 -25.6397 -1.0776 C.2 1 noname -0.0121 16 N1 13.9088 -27.9327 0.4083 N.2 1 noname -0.2602 17 N2 16.1588 -28.2696 -0.0626 N.3 1 noname -0.1131 18 C12 12.6508 -26.0397 -0.4285 C.2 1 noname -0.0369 19 C13 12.7487 -27.2376 0.3253 C.2 1 noname 0.0047 20 C14 11.4248 -25.2816 -0.5235 C.2 1 noname -0.0230 21 C15 10.2747 -25.6116 0.2364 C.2 1 noname -0.0317 22 C16 11.2987 -24.1516 -1.3724 C.2 1 noname -0.0317 23 C17 9.0837 -24.8725 0.1485 C.2 1 noname -0.0129 24 C18 10.1047 -23.4165 -1.4694 C.2 1 noname -0.0129 25 C19 8.9587 -23.7734 -0.7293 C.2 1 noname -0.0100 26 C20 7.7376 -23.0344 -0.7803 C.2 1 noname 0.0153 27 O1 6.9436 -23.1863 0.1787 O.2 1 noname -0.2949 28 N3 7.3295 -22.1574 -1.7642 N.3 1 noname -0.0662 29 C21 7.7795 -22.1893 -3.1252 C.3 1 noname 0.0190 30 C22 6.3135 -21.1783 -1.4992 C.3 1 noname 0.0190 31 C23 6.5815 -22.3492 -4.0801 C.3 1 noname 0.0118 32 C24 5.1155 -21.3843 -2.4341 C.3 1 noname 0.0118 33 N4 5.5724 -21.2992 -3.8340 N.3 1 noname -0.2983 34 C25 4.4344 -21.3111 -4.7850 C.3 1 noname 0.0041 35 C26 4.8933 -20.8681 -6.1829 C.3 1 noname -0.0498 36 C27 3.7114 -22.6661 -4.8870 C.3 1 noname -0.0498 37 H1 15.8560 -21.6549 2.8992 H 1 noname 0.0654 38 H2 15.6989 -23.8098 -2.5406 H 1 noname 0.0468 39 H3 17.5339 -23.3379 2.6303 H 1 noname 0.0639 40 H4 17.7759 -22.4748 -2.6836 H 1 noname 0.0245 41 H5 18.6869 -23.8578 -2.0386 H 1 noname 0.0245 42 H6 17.8228 -24.0068 -3.5756 H 1 noname 0.0245 43 H7 13.8708 -24.7957 -1.6415 H 1 noname 0.0642 44 H8 16.1397 -29.0776 0.4734 H 1 noname 0.1258 45 H9 16.9827 -27.9886 -0.4905 H 1 noname 0.1258 46 H10 11.9447 -27.6195 0.8184 H 1 noname 0.0846 47 H11 10.2817 -26.3935 0.8885 H 1 noname 0.0629 48 H12 12.0776 -23.8375 -1.9464 H 1 noname 0.0629 49 H13 8.2916 -25.1575 0.7286 H 1 noname 0.0630 50 H14 10.0986 -22.5915 -2.0683 H 1 noname 0.0630 51 H15 8.3004 -21.2593 -3.3571 H 1 noname 0.0449 52 H16 8.4364 -23.0303 -3.3351 H 1 noname 0.0449 53 H17 6.7294 -20.1863 -1.6821 H 1 noname 0.0449 54 H18 5.9554 -21.2043 -0.4681 H 1 noname 0.0449 55 H19 6.9494 -22.2832 -5.1030 H 1 noname 0.0444 56 H20 6.1434 -23.3362 -3.9240 H 1 noname 0.0444 57 H21 4.6674 -22.3582 -2.2311 H 1 noname 0.0444 58 H22 4.3794 -20.6042 -2.2361 H 1 noname 0.0444 59 H23 3.7073 -20.5721 -4.4439 H 1 noname 0.0461 60 H24 4.0193 -20.6881 -6.8099 H 1 noname 0.0246 61 H25 5.4702 -19.9470 -6.1049 H 1 noname 0.0246 62 H26 5.5072 -21.6400 -6.6449 H 1 noname 0.0246 63 H27 2.8383 -22.5590 -5.5299 H 1 noname 0.0246 64 H28 4.3743 -23.4180 -5.3139 H 1 noname 0.0246 65 H29 3.3813 -22.9920 -3.9019 H 1 noname 0.0246 @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 8 1 8 6 9 2 9 6 37 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 38 1 15 9 39 1 16 11 13 1 17 12 40 1 18 12 41 1 19 12 42 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 43 1 26 16 19 2 27 17 44 1 28 17 45 1 29 18 20 1 30 18 19 1 31 19 46 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 47 1 36 22 24 2 37 22 48 1 38 23 25 2 39 23 49 1 40 24 25 1 41 24 50 1 42 25 26 1 43 26 27 2 44 26 28 1 45 28 29 1 46 28 30 1 47 29 31 1 48 29 51 1 49 29 52 1 50 30 32 1 51 30 53 1 52 30 54 1 53 31 33 1 54 31 55 1 55 31 56 1 56 32 33 1 57 32 57 1 58 32 58 1 59 33 34 1 60 34 35 1 61 34 36 1 62 34 59 1 63 35 60 1 64 35 61 1 65 35 62 1 66 36 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1