@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3498 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.4061 -5.7193 1.6063 Cl 1 noname -0.0771 2 C1 17.7010 -5.6743 -0.0676 C.2 1 noname 0.0131 3 C2 16.7760 -6.1492 -1.0375 C.2 1 noname 0.0259 4 C3 18.9319 -5.1272 -0.4775 C.2 1 noname -0.0214 5 C4 17.1169 -6.0652 -2.4165 C.2 1 noname 0.0131 6 C5 15.5309 -6.7042 -0.6365 C.2 1 noname 0.0437 7 C6 19.2569 -5.0462 -1.8384 C.2 1 noname -0.0389 8 Cl2 16.1019 -6.6122 -3.6654 Cl 1 noname -0.0771 9 C7 18.3538 -5.5132 -2.8024 C.2 1 noname -0.0214 10 C8 15.4029 -8.0631 -0.2594 C.2 1 noname 0.0843 11 C9 14.3839 -5.8822 -0.6164 C.2 1 noname 0.0090 12 N1 14.1788 -8.5331 0.1025 N.2 1 noname -0.1668 13 N2 16.4698 -8.8491 -0.2684 N.2 1 noname -0.1959 14 C10 13.1399 -6.4111 -0.2324 C.2 1 noname 0.0071 15 C11 13.0598 -7.7720 0.1275 C.2 1 noname 0.0640 16 C12 16.6068 -10.1170 0.0376 C.2 1 noname -0.0944 17 C13 11.9518 -5.6651 -0.1854 C.2 1 noname 0.0308 18 N3 11.8757 -8.3140 0.4916 N.2 1 noname -0.1924 19 N4 17.8638 -10.6099 -0.0803 N.3 1 noname -0.0106 20 N5 15.5768 -10.8769 0.4596 N.3 1 noname -0.1256 21 N6 10.7948 -6.2630 0.1876 N.2 1 noname -0.2262 22 C14 10.7417 -7.5739 0.5236 C.2 1 noname 0.0982 23 C15 18.2617 -11.8839 0.1667 C.2 1 noname -0.0309 24 N7 9.5587 -8.1119 0.8717 N.3 1 noname -0.0681 25 C16 17.5796 -13.0078 -0.3472 C.2 1 noname -0.0575 26 C17 19.4356 -12.0778 0.9187 C.2 1 noname -0.0575 27 C18 9.4136 -9.4808 1.2127 C.3 1 noname 0.0041 28 C19 18.0505 -14.3067 -0.0851 C.2 1 noname -0.0627 29 C20 19.9086 -13.3757 1.1798 C.2 1 noname -0.0627 30 C21 7.9376 -9.7918 1.5028 C.3 1 noname -0.0273 31 C22 19.2145 -14.4897 0.6798 C.2 1 noname -0.0827 32 C23 7.7446 -11.2717 1.8768 C.3 1 noname -0.0005 33 N8 8.3535 -12.1947 0.8949 N.3 1 noname -0.3006 34 C24 7.6605 -12.1376 -0.4090 C.3 1 noname 0.0111 35 C25 8.3025 -13.5736 1.4199 C.3 1 noname 0.0111 36 C26 8.3194 -13.1096 -1.3989 C.3 1 noname 0.0108 37 C27 8.9634 -14.5426 0.4290 C.3 1 noname 0.0108 38 N9 8.2654 -14.4845 -0.8689 N.3 1 noname -0.3037 39 C28 8.8993 -15.4134 -1.8198 C.3 1 noname -0.0132 40 H1 19.6039 -4.7812 0.2105 H 1 noname 0.0638 41 H2 20.1508 -4.6492 -2.1263 H 1 noname 0.0623 42 H3 18.6088 -5.4471 -3.7894 H 1 noname 0.0638 43 H4 14.4548 -4.8981 -0.8834 H 1 noname 0.0638 44 H5 11.9507 -4.6740 -0.4333 H 1 noname 0.0848 45 H6 18.5547 -9.9759 -0.3282 H 1 noname 0.1367 46 H7 15.7207 -11.8059 0.6947 H 1 noname 0.1268 47 H8 14.6907 -10.4909 0.5357 H 1 noname 0.1268 48 H9 8.7746 -7.5408 0.8737 H 1 noname 0.1312 49 H10 16.7426 -12.8847 -0.9171 H 1 noname 0.0639 50 H11 19.9496 -11.2737 1.2818 H 1 noname 0.0639 51 H12 10.0106 -9.7077 2.0978 H 1 noname 0.0433 52 H13 9.7556 -10.0997 0.3808 H 1 noname 0.0433 53 H14 17.5505 -15.1147 -0.4551 H 1 noname 0.0623 54 H15 20.7575 -13.5077 1.7299 H 1 noname 0.0623 55 H16 7.3346 -9.5527 0.6268 H 1 noname 0.0293 56 H17 7.5996 -9.1747 2.3358 H 1 noname 0.0293 57 H18 19.5584 -15.4326 0.8679 H 1 noname 0.0622 58 H19 6.6765 -11.4777 1.9709 H 1 noname 0.0431 59 H20 8.2135 -11.4297 2.8499 H 1 noname 0.0431 60 H21 7.7314 -11.1336 -0.8269 H 1 noname 0.0443 61 H22 6.6084 -12.4006 -0.2909 H 1 noname 0.0443 62 H23 8.8414 -13.6256 2.3670 H 1 noname 0.0443 63 H24 7.2675 -13.8776 1.5830 H 1 noname 0.0443 64 H25 7.7833 -13.0615 -2.3468 H 1 noname 0.0443 65 H26 9.3563 -12.8055 -1.5608 H 1 noname 0.0443 66 H27 8.9013 -15.5535 0.8320 H 1 noname 0.0443 67 H28 10.0134 -14.2705 0.3080 H 1 noname 0.0443 68 H29 8.8472 -16.4303 -1.4288 H 1 noname 0.0394 69 H30 8.3713 -15.3783 -2.7738 H 1 noname 0.0394 70 H31 9.9442 -15.1444 -1.9798 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 46 1 32 20 47 1 33 21 22 2 34 22 24 1 35 23 25 2 36 23 26 1 37 24 27 1 38 24 48 1 39 25 28 1 40 25 49 1 41 26 29 2 42 26 50 1 43 27 30 1 44 27 51 1 45 27 52 1 46 28 31 2 47 28 53 1 48 29 31 1 49 29 54 1 50 30 32 1 51 30 55 1 52 30 56 1 53 31 57 1 54 32 33 1 55 32 58 1 56 32 59 1 57 33 34 1 58 33 35 1 59 34 36 1 60 34 60 1 61 34 61 1 62 35 37 1 63 35 62 1 64 35 63 1 65 36 38 1 66 36 64 1 67 36 65 1 68 37 38 1 69 37 66 1 70 37 67 1 71 38 39 1 72 39 68 1 73 39 69 1 74 39 70 1 @SUBSTRUCTURE 1 noname 1