@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3479 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.5825 -6.7031 1.6952 Cl 1 noname -0.0774 2 C1 17.6965 -6.3141 0.0443 C.2 1 noname 0.0115 3 C2 16.6205 -6.4740 -0.8715 C.2 1 noname 0.0254 4 C3 18.9334 -5.8110 -0.4016 C.2 1 noname -0.0217 5 C4 16.8174 -6.1219 -2.2354 C.2 1 noname 0.0115 6 C5 15.3765 -7.0079 -0.4405 C.2 1 noname 0.0289 7 C6 19.1163 -5.4660 -1.7475 C.2 1 noname -0.0405 8 Cl2 15.6144 -6.2899 -3.4263 Cl 1 noname -0.0774 9 C7 18.0633 -5.6209 -2.6594 C.2 1 noname -0.0217 10 C8 15.1685 -8.4038 -0.3235 C.2 1 noname 0.0663 11 C9 14.3115 -6.1349 -0.1335 C.2 1 noname 0.0052 12 N1 13.9514 -8.8587 0.0745 N.2 1 noname -0.1811 13 N2 16.1854 -9.2557 -0.6154 N.3 1 noname -0.0943 14 C10 13.0685 -6.6508 0.2715 C.2 1 noname 0.0053 15 C11 12.9095 -8.0477 0.3705 C.2 1 noname 0.0613 16 C12 16.1663 -10.6126 -0.5664 C.2 1 noname 0.1262 17 C13 11.9525 -5.8558 0.5735 C.2 1 noname 0.0304 18 N3 11.7165 -8.5756 0.7275 N.2 1 noname -0.1929 19 O1 15.1393 -11.2575 -0.2593 O.2 1 noname -0.2531 20 N4 17.2622 -11.3475 -0.8733 N.3 1 noname -0.1257 21 N5 10.7814 -6.4427 0.9196 N.2 1 noname -0.2262 22 C14 10.6485 -7.7886 0.9976 C.2 1 noname 0.0981 23 C15 18.4791 -10.8584 -1.2232 C.2 1 noname -0.0215 24 N6 9.4385 -8.3025 1.2927 N.3 1 noname -0.0681 25 C16 19.1420 -9.8694 -0.4642 C.2 1 noname -0.0345 26 C17 19.1140 -11.3913 -2.3611 C.2 1 noname -0.0345 27 C18 9.1544 -9.6934 1.3677 C.3 1 noname 0.0041 28 C19 20.4049 -9.3974 -0.8601 C.2 1 noname -0.0540 29 C20 20.3789 -10.9223 -2.7551 C.2 1 noname -0.0540 30 C21 8.2245 -10.1223 0.2188 C.3 1 noname -0.0273 31 C22 21.0228 -9.9223 -2.0070 C.2 1 noname -0.0606 32 C23 8.9814 -10.3063 -1.1110 C.3 1 noname -0.0005 33 N7 9.6623 -9.0773 -1.5689 N.3 1 noname -0.3006 34 C24 8.7003 -8.0753 -2.0679 C.3 1 noname 0.0111 35 C25 10.6332 -9.4022 -2.6318 C.3 1 noname 0.0111 36 C26 9.4452 -6.8063 -2.5068 C.3 1 noname 0.0108 37 C27 11.3771 -8.1362 -3.0797 C.3 1 noname 0.0108 38 N8 10.4211 -7.1242 -3.5657 N.3 1 noname -0.3037 39 C28 11.1480 -5.9022 -3.9517 C.3 1 noname -0.0132 40 H1 19.7123 -5.6920 0.2474 H 1 noname 0.0638 41 H2 20.0152 -5.1030 -2.0634 H 1 noname 0.0623 42 H3 18.2172 -5.3669 -3.6373 H 1 noname 0.0638 43 H4 14.4385 -5.1239 -0.2154 H 1 noname 0.0638 44 H5 17.0213 -8.8496 -0.8903 H 1 noname 0.1400 45 H6 12.0084 -4.8378 0.5206 H 1 noname 0.0848 46 H7 17.1522 -12.3114 -0.8803 H 1 noname 0.1385 47 H8 8.7094 -7.6805 1.4327 H 1 noname 0.1312 48 H9 18.7070 -9.4904 0.3767 H 1 noname 0.0639 49 H10 18.6530 -12.1183 -2.9111 H 1 noname 0.0639 50 H11 8.6484 -9.8813 2.3147 H 1 noname 0.0433 51 H12 10.0603 -10.3023 1.3398 H 1 noname 0.0433 52 H13 20.8738 -8.6754 -0.3121 H 1 noname 0.0623 53 H14 20.8299 -11.3083 -3.5850 H 1 noname 0.0623 54 H15 7.4204 -9.3953 0.1009 H 1 noname 0.0293 55 H16 7.7784 -11.0812 0.4829 H 1 noname 0.0293 56 H17 21.9407 -9.5803 -2.2949 H 1 noname 0.0622 57 H18 8.2803 -10.6472 -1.8749 H 1 noname 0.0431 58 H19 9.7243 -11.0902 -0.9559 H 1 noname 0.0431 59 H20 8.1422 -8.4772 -2.9158 H 1 noname 0.0443 60 H21 8.0013 -7.8033 -1.2778 H 1 noname 0.0443 61 H22 11.3661 -10.1151 -2.2518 H 1 noname 0.0443 62 H23 10.1202 -9.8421 -3.4887 H 1 noname 0.0443 63 H24 8.7172 -6.0872 -2.8847 H 1 noname 0.0443 64 H25 9.9531 -6.3742 -1.6438 H 1 noname 0.0443 65 H26 12.0680 -8.4002 -3.8806 H 1 noname 0.0443 66 H27 11.9461 -7.7402 -2.2387 H 1 noname 0.0443 67 H28 11.8639 -6.1331 -4.7406 H 1 noname 0.0394 68 H29 10.4430 -5.1581 -4.3256 H 1 noname 0.0394 69 H30 11.6819 -5.4891 -3.0936 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 1 21 13 44 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 45 1 29 18 22 1 30 20 23 1 31 20 46 1 32 21 22 2 33 22 24 1 34 23 25 2 35 23 26 1 36 24 27 1 37 24 47 1 38 25 28 1 39 25 48 1 40 26 29 2 41 26 49 1 42 27 30 1 43 27 50 1 44 27 51 1 45 28 31 2 46 28 52 1 47 29 31 1 48 29 53 1 49 30 32 1 50 30 54 1 51 30 55 1 52 31 56 1 53 32 33 1 54 32 57 1 55 32 58 1 56 33 34 1 57 33 35 1 58 34 36 1 59 34 59 1 60 34 60 1 61 35 37 1 62 35 61 1 63 35 62 1 64 36 38 1 65 36 63 1 66 36 64 1 67 37 38 1 68 37 65 1 69 37 66 1 70 38 39 1 71 39 67 1 72 39 68 1 73 39 69 1 @SUBSTRUCTURE 1 noname 1