@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3489 69 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.5178 -7.2361 1.2637 Cl 1 noname -0.0774 2 C1 17.5268 -6.5611 -0.2971 C.2 1 noname 0.0114 3 C2 16.3727 -6.4901 -1.1281 C.2 1 noname 0.0254 4 C3 18.7567 -6.0490 -0.7511 C.2 1 noname -0.0217 5 C4 16.4887 -5.8940 -2.4151 C.2 1 noname 0.0114 6 C5 15.1296 -7.0200 -0.6851 C.2 1 noname 0.0272 7 C6 18.8567 -5.4620 -2.0201 C.2 1 noname -0.0406 8 Cl2 15.1956 -5.7729 -3.5110 Cl 1 noname -0.0774 9 C7 17.7286 -5.3850 -2.8470 C.2 1 noname -0.0217 10 C8 14.8816 -8.4149 -0.6520 C.2 1 noname 0.0655 11 C9 14.1136 -6.1429 -0.2500 C.2 1 noname 0.0048 12 N1 13.6795 -8.8599 -0.1999 N.2 1 noname -0.1829 13 N2 15.8455 -9.2809 -1.0639 N.3 1 noname -0.1087 14 C10 12.8855 -6.6489 0.2069 C.2 1 noname 0.0041 15 C11 12.6875 -8.0448 0.2250 C.2 1 noname 0.0610 16 C12 15.7805 -10.6339 -1.0629 C.2 1 noname 0.1356 17 C13 11.8264 -5.8448 0.6580 C.2 1 noname 0.0302 18 N3 11.5184 -8.5638 0.6640 N.2 1 noname -0.1929 19 O1 14.7734 -11.2718 -0.6828 O.2 1 noname -0.2746 20 C14 16.9604 -11.3848 -1.5129 C.3 1 noname 0.0264 21 N4 10.6784 -6.4228 1.0870 N.2 1 noname -0.2263 22 C15 10.5123 -7.7667 1.0961 C.2 1 noname 0.0981 23 C16 17.7634 -12.0458 -0.3638 C.3 1 noname -0.0300 24 N5 9.3513 -8.2756 1.5441 N.3 1 noname -0.0681 25 C17 18.9854 -12.7497 -0.9837 C.3 1 noname -0.0597 26 C18 18.2693 -10.9857 0.6352 C.3 1 noname -0.0597 27 C19 16.9273 -13.1027 0.3852 C.3 1 noname -0.0597 28 C20 9.0882 -9.6676 1.6132 C.3 1 noname 0.0041 29 C21 7.6911 -9.9215 2.2032 C.3 1 noname -0.0273 30 C22 7.5991 -9.4705 3.6723 C.3 1 noname -0.0006 31 N6 7.7571 -8.0034 3.7894 N.3 1 noname -0.3037 32 C23 6.4810 -7.3044 3.5224 C.3 1 noname -0.0046 33 C24 8.3230 -7.6224 5.1004 C.3 1 noname -0.0046 34 C25 6.7530 -5.8873 2.9994 C.3 1 noname -0.0524 35 C26 9.8470 -7.7983 5.0844 C.3 1 noname -0.0524 36 H1 19.5907 -6.0960 -0.1630 H 1 noname 0.0638 37 H2 19.7526 -5.0929 -2.3420 H 1 noname 0.0623 38 H3 17.8236 -4.9569 -3.7700 H 1 noname 0.0638 39 H4 14.2705 -5.1319 -0.2640 H 1 noname 0.0638 40 H5 16.6755 -8.8909 -1.3749 H 1 noname 0.1386 41 H6 11.9134 -4.8278 0.6670 H 1 noname 0.0848 42 H7 17.6254 -10.7047 -2.0468 H 1 noname 0.0366 43 H8 16.6324 -12.1538 -2.2128 H 1 noname 0.0366 44 H9 8.6702 -7.6606 1.8572 H 1 noname 0.1312 45 H10 19.5793 -13.2227 -0.2007 H 1 noname 0.0236 46 H11 18.6553 -13.5127 -1.6887 H 1 noname 0.0236 47 H12 19.6063 -12.0227 -1.5087 H 1 noname 0.0236 48 H13 18.9113 -11.4557 1.3812 H 1 noname 0.0236 49 H14 18.8383 -10.2187 0.1082 H 1 noname 0.0236 50 H15 17.4273 -10.5157 1.1452 H 1 noname 0.0236 51 H16 17.5573 -13.6337 1.1002 H 1 noname 0.0236 52 H17 16.1112 -12.6247 0.9282 H 1 noname 0.0236 53 H18 16.5133 -13.8187 -0.3247 H 1 noname 0.0236 54 H19 9.1302 -10.0965 0.6102 H 1 noname 0.0433 55 H20 9.8361 -10.1566 2.2412 H 1 noname 0.0433 56 H21 6.9451 -9.4025 1.6023 H 1 noname 0.0293 57 H22 7.4871 -10.9915 2.1583 H 1 noname 0.0293 58 H23 6.6371 -9.7774 4.0863 H 1 noname 0.0431 59 H24 8.3841 -9.9864 4.2264 H 1 noname 0.0431 60 H25 5.9129 -7.8323 2.7564 H 1 noname 0.0427 61 H26 5.8759 -7.2543 4.4284 H 1 noname 0.0427 62 H27 8.1180 -6.5733 5.3154 H 1 noname 0.0427 63 H28 7.8870 -8.2293 5.8965 H 1 noname 0.0427 64 H29 5.8069 -5.4082 2.7485 H 1 noname 0.0243 65 H30 7.2629 -5.2942 3.7575 H 1 noname 0.0243 66 H31 7.3749 -5.9423 2.1055 H 1 noname 0.0243 67 H32 10.2599 -7.4742 6.0395 H 1 noname 0.0243 68 H33 10.1090 -8.8433 4.9195 H 1 noname 0.0243 69 H34 10.2739 -7.1922 4.2855 H 1 noname 0.0243 @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 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 37 1 14 9 38 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 39 1 19 12 15 1 20 13 16 1 21 13 40 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 41 1 29 18 22 1 30 20 23 1 31 20 42 1 32 20 43 1 33 21 22 2 34 22 24 1 35 23 25 1 36 23 26 1 37 23 27 1 38 24 28 1 39 24 44 1 40 25 45 1 41 25 46 1 42 25 47 1 43 26 48 1 44 26 49 1 45 26 50 1 46 27 51 1 47 27 52 1 48 27 53 1 49 28 29 1 50 28 54 1 51 28 55 1 52 29 30 1 53 29 56 1 54 29 57 1 55 30 31 1 56 30 58 1 57 30 59 1 58 31 32 1 59 31 33 1 60 32 34 1 61 32 60 1 62 32 61 1 63 33 35 1 64 33 62 1 65 33 63 1 66 34 64 1 67 34 65 1 68 34 66 1 69 35 67 1 70 35 68 1 71 35 69 1 @SUBSTRUCTURE 1 noname 1