@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3499 78 81 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.3131 -6.7742 1.2621 Cl 1 noname -0.0771 2 C1 17.3061 -6.2061 -0.3397 C.2 1 noname 0.0131 3 C2 16.1790 -6.3111 -1.2007 C.2 1 noname 0.0259 4 C3 18.4980 -5.6221 -0.8097 C.2 1 noname -0.0214 5 C4 16.2770 -5.8171 -2.5316 C.2 1 noname 0.0131 6 C5 14.9840 -6.9341 -0.7556 C.2 1 noname 0.0437 7 C6 18.5840 -5.1400 -2.1226 C.2 1 noname -0.0389 8 Cl2 14.9989 -5.8870 -3.6516 Cl 1 noname -0.0771 9 C7 17.4789 -5.2370 -2.9786 C.2 1 noname -0.0214 10 C8 14.7350 -8.3060 -0.9976 C.2 1 noname 0.0843 11 C9 14.0060 -6.1750 -0.0806 C.2 1 noname 0.0089 12 N1 13.5619 -8.8490 -0.5786 N.2 1 noname -0.1668 13 N2 15.6419 -9.0270 -1.6356 N.2 1 noname -0.1978 14 C10 12.8039 -6.7770 0.3313 C.2 1 noname 0.0071 15 C11 12.6029 -8.1469 0.0674 C.2 1 noname 0.0640 16 C12 15.6479 -10.2869 -2.0015 C.2 1 noname -0.1126 17 C13 11.7649 -6.0909 0.9784 C.2 1 noname 0.0308 18 N3 11.4448 -8.7488 0.4144 N.2 1 noname -0.1924 19 N4 14.5998 -11.1079 -1.7595 N.3 1 noname -0.1163 20 N5 16.7359 -10.7669 -2.6485 N.3 1 noname -0.1163 21 N6 10.6218 -6.7469 1.2955 N.2 1 noname -0.2262 22 C14 10.4478 -8.0618 1.0195 C.2 1 noname 0.0982 23 C15 14.5228 -12.4669 -2.1664 C.3 1 noname 0.0080 24 C16 17.8848 -9.9909 -2.9715 C.3 1 noname 0.0080 25 N7 9.2618 -8.6337 1.3055 N.3 1 noname -0.0681 26 C17 13.3087 -13.1058 -1.4784 C.3 1 noname -0.0496 27 C18 14.3607 -12.5828 -3.6924 C.3 1 noname -0.0496 28 C19 18.7007 -9.6288 -1.7174 C.3 1 noname -0.0496 29 C20 18.7647 -10.8058 -3.9284 C.3 1 noname -0.0496 30 C21 8.9427 -9.9927 1.0366 C.3 1 noname 0.0041 31 C22 7.8927 -10.0977 -0.0843 C.3 1 noname -0.0273 32 C23 8.5216 -10.0156 -1.4882 C.3 1 noname -0.0005 33 N8 9.2686 -8.7636 -1.7271 N.3 1 noname -0.3006 34 C24 8.3605 -7.6086 -1.8661 C.3 1 noname 0.0111 35 C25 10.0865 -8.8985 -2.9491 C.3 1 noname 0.0111 36 C26 9.1695 -6.3265 -2.1121 C.3 1 noname 0.0108 37 C27 10.8925 -7.6165 -3.2031 C.3 1 noname 0.0108 38 N9 9.9854 -6.4614 -3.3330 N.3 1 noname -0.3037 39 C28 10.7763 -5.2364 -3.5409 C.3 1 noname -0.0132 40 H1 19.3150 -5.5461 -0.2016 H 1 noname 0.0638 41 H2 19.4519 -4.7190 -2.4546 H 1 noname 0.0623 42 H3 17.5628 -4.8810 -3.9326 H 1 noname 0.0638 43 H4 14.1629 -5.1810 0.0974 H 1 noname 0.0638 44 H5 11.8529 -5.0979 1.1954 H 1 noname 0.0848 45 H6 13.8498 -10.7439 -1.2624 H 1 noname 0.1309 46 H7 16.7168 -11.6908 -2.9365 H 1 noname 0.1309 47 H8 15.4188 -13.0058 -1.8504 H 1 noname 0.0463 48 H9 17.5807 -9.0748 -3.4814 H 1 noname 0.0463 49 H10 8.5747 -8.0707 1.6936 H 1 noname 0.1312 50 H11 13.2327 -14.1548 -1.7653 H 1 noname 0.0246 51 H12 13.4257 -13.0408 -0.3954 H 1 noname 0.0246 52 H13 12.3957 -12.5858 -1.7713 H 1 noname 0.0246 53 H14 14.2377 -13.6308 -3.9683 H 1 noname 0.0246 54 H15 13.4827 -12.0218 -4.0143 H 1 noname 0.0246 55 H16 15.2406 -12.1878 -4.1984 H 1 noname 0.0246 56 H17 19.5837 -9.0578 -2.0084 H 1 noname 0.0246 57 H18 18.1017 -9.0218 -1.0384 H 1 noname 0.0246 58 H19 19.0127 -10.5377 -1.2034 H 1 noname 0.0246 59 H20 19.6317 -10.2137 -4.2223 H 1 noname 0.0246 60 H21 19.1027 -11.7198 -3.4373 H 1 noname 0.0246 61 H22 18.1937 -11.0667 -4.8204 H 1 noname 0.0246 62 H23 8.5266 -10.4227 1.9486 H 1 noname 0.0433 63 H24 9.8217 -10.5767 0.7576 H 1 noname 0.0433 64 H25 7.1366 -9.3216 0.0387 H 1 noname 0.0293 65 H26 7.4006 -11.0666 0.0017 H 1 noname 0.0293 66 H27 7.7346 -10.1236 -2.2361 H 1 noname 0.0431 67 H28 9.2055 -10.8606 -1.5882 H 1 noname 0.0431 68 H29 7.7855 -7.4765 -0.9500 H 1 noname 0.0443 69 H30 7.6735 -7.7655 -2.6990 H 1 noname 0.0443 70 H31 9.4465 -9.0945 -3.8121 H 1 noname 0.0443 71 H32 10.7874 -9.7265 -2.8291 H 1 noname 0.0443 72 H33 8.4764 -5.4925 -2.2260 H 1 noname 0.0443 73 H34 9.8114 -6.1374 -1.2500 H 1 noname 0.0443 74 H35 11.4634 -7.7394 -4.1240 H 1 noname 0.0443 75 H36 11.5864 -7.4594 -2.3780 H 1 noname 0.0443 76 H37 11.3673 -5.3304 -4.4529 H 1 noname 0.0394 77 H38 10.1093 -4.3793 -3.6429 H 1 noname 0.0394 78 H39 11.4483 -5.0673 -2.6959 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 40 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 41 1 14 9 42 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 43 1 19 12 15 1 20 13 16 2 21 14 17 2 22 14 15 1 23 15 18 2 24 16 19 1 25 16 20 1 26 17 21 1 27 17 44 1 28 18 22 1 29 19 23 1 30 19 45 1 31 20 24 1 32 20 46 1 33 21 22 2 34 22 25 1 35 23 26 1 36 23 27 1 37 23 47 1 38 24 28 1 39 24 29 1 40 24 48 1 41 25 30 1 42 25 49 1 43 26 50 1 44 26 51 1 45 26 52 1 46 27 53 1 47 27 54 1 48 27 55 1 49 28 56 1 50 28 57 1 51 28 58 1 52 29 59 1 53 29 60 1 54 29 61 1 55 30 31 1 56 30 62 1 57 30 63 1 58 31 32 1 59 31 64 1 60 31 65 1 61 32 33 1 62 32 66 1 63 32 67 1 64 33 34 1 65 33 35 1 66 34 36 1 67 34 68 1 68 34 69 1 69 35 37 1 70 35 70 1 71 35 71 1 72 36 38 1 73 36 72 1 74 36 73 1 75 37 38 1 76 37 74 1 77 37 75 1 78 38 39 1 79 39 76 1 80 39 77 1 81 39 78 1 @SUBSTRUCTURE 1 noname 1