@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3358 86 89 1 SMALL USER_CHARGES @ATOM 1 Se1 0.0000 0.0000 0.0000 Se 1 noname -0.0504 2 Se2 1.5244 0.0121 0.0000 Se 1 noname -0.0504 3 C1 -1.5487 0.0121 0.0000 C.2 1 noname -0.0210 4 C2 3.0489 0.0242 0.0000 C.2 1 noname -0.0210 5 N1 -2.4682 -1.2220 0.0000 N.3 1 noname -0.0086 6 C3 -2.4682 1.2704 0.0000 C.2 1 noname 0.0375 7 N2 3.4482 -1.4397 0.0000 N.3 1 noname -0.0086 8 C4 4.3193 0.8831 0.0000 C.2 1 noname 0.0375 9 C5 -3.9442 -0.7380 0.0000 C.2 1 noname -0.0613 10 C6 -2.4803 -2.7464 0.0000 C.3 1 noname -0.0390 11 C7 -3.9442 0.8106 0.0000 C.2 1 noname -0.0029 12 C8 -2.0084 2.7464 0.0000 C.2 1 noname 0.0280 13 C9 4.9727 -1.4881 0.0000 C.2 1 noname -0.0613 14 C10 2.4803 -2.6375 0.0000 C.3 1 noname -0.0390 15 C11 5.5172 -0.0605 0.0000 C.2 1 noname -0.0029 16 C12 4.3677 2.4318 0.0000 C.2 1 noname 0.0280 17 C13 -5.2873 -1.5002 0.0000 C.2 1 noname -0.0403 18 C14 -3.8232 -3.5087 0.0000 C.3 1 noname 0.0144 19 C15 -5.2873 1.5971 0.0000 C.2 1 noname -0.0321 20 O1 -0.5202 3.0732 0.0000 O.2 1 noname -0.2927 21 N3 -3.0489 3.8958 0.0000 N.3 1 noname -0.0771 22 C16 5.9406 -2.6617 0.0000 C.2 1 noname -0.0403 23 C17 3.0368 -4.0532 0.0000 C.3 1 noname 0.0144 24 C18 7.0173 0.2056 0.0000 C.2 1 noname -0.0321 25 O2 3.0247 3.2062 0.0000 O.2 1 noname -0.2927 26 N4 5.4445 3.5329 0.0000 N.3 1 noname -0.0771 27 C19 -6.6302 -0.7138 0.0000 C.2 1 noname -0.0506 28 N5 -3.8353 -5.0332 0.0000 N.3 1 noname -0.3022 29 C20 -6.6302 0.8348 0.0000 C.2 1 noname -0.0529 30 C21 -2.5891 5.3719 0.0000 C.3 1 noname -0.0085 31 C22 7.4409 -2.3955 0.0000 C.2 1 noname -0.0506 32 N6 2.0689 -5.2510 0.0000 N.3 1 noname -0.3022 33 C23 7.9854 -0.9679 0.0000 C.2 1 noname -0.0529 34 C24 5.0332 5.0332 0.0000 C.3 1 noname -0.0085 35 C25 -2.3592 -5.4203 0.0000 C.3 1 noname -0.0046 36 C26 -5.1783 -5.7953 0.0000 C.3 1 noname -0.0046 37 C27 2.6254 -6.6665 0.0000 C.3 1 noname -0.0046 38 C28 0.5686 -5.6381 0.0000 C.3 1 noname -0.0046 39 C29 -1.2825 -4.3193 0.0000 C.3 1 noname -0.0524 40 C30 -5.9527 -4.4524 0.0000 C.3 1 noname -0.0524 41 C31 4.1378 -6.8843 0.0000 C.3 1 noname -0.0524 42 C32 0.1572 -7.1142 0.0000 C.3 1 noname -0.0524 43 H1 -1.1927 -1.9728 0.0000 H 1 noname 0.0486 44 H2 -2.9636 -4.4603 0.0000 H 1 noname 0.0486 45 H3 2.1978 -1.1931 0.0000 H 1 noname 0.0486 46 H4 2.0115 -3.8453 0.0000 H 1 noname 0.0486 47 H5 -5.3697 -2.8684 0.0000 H 1 noname 0.0642 48 H6 -4.3515 -1.7042 0.0000 H 1 noname 0.0447 49 H7 -5.9438 -3.5228 0.0000 H 1 noname 0.0447 50 H8 -5.6025 3.1575 0.0000 H 1 noname 0.0629 51 H9 -4.6729 4.0779 0.0000 H 1 noname 0.1309 52 H10 6.6809 -4.0639 0.0000 H 1 noname 0.0642 53 H11 3.9271 -2.7621 0.0000 H 1 noname 0.0447 54 H12 4.9398 -4.7720 0.0000 H 1 noname 0.0447 55 H13 7.5776 1.7183 0.0000 H 1 noname 0.0629 56 H14 6.9876 2.9835 0.0000 H 1 noname 0.1309 57 H15 -8.2552 -0.6288 0.0000 H 1 noname 0.0623 58 H16 -8.0124 1.6783 0.0000 H 1 noname 0.0622 59 H17 -1.0104 5.5194 0.0000 H 1 noname 0.0396 60 H18 -2.1294 6.9483 0.0000 H 1 noname 0.0396 61 H19 -3.8242 6.4424 0.0000 H 1 noname 0.0396 62 H20 8.8395 -3.2358 0.0000 H 1 noname 0.0623 63 H21 9.5824 -0.7669 0.0000 H 1 noname 0.0622 64 H22 6.5172 5.7190 0.0000 H 1 noname 0.0396 65 H23 5.0332 6.6837 0.0000 H 1 noname 0.0396 66 H24 3.6207 5.8063 0.0000 H 1 noname 0.0396 67 H25 -2.8030 -7.3888 0.0000 H 1 noname 0.0427 68 H26 -0.9568 -6.7674 0.0000 H 1 noname 0.0427 69 H27 -5.1746 -7.4943 0.0000 H 1 noname 0.0427 70 H28 -6.4845 -6.8951 0.0000 H 1 noname 0.0427 71 H29 1.2693 -8.0881 0.0000 H 1 noname 0.0427 72 H30 2.6022 -8.5708 0.0000 H 1 noname 0.0427 73 H31 0.4256 -3.9306 0.0000 H 1 noname 0.0427 74 H32 -0.8440 -5.2677 0.0000 H 1 noname 0.0427 75 H33 -1.5868 -5.8010 0.0000 H 1 noname 0.0243 76 H34 -0.7949 -3.0097 0.0000 H 1 noname 0.0243 77 H35 -2.4010 -3.5698 0.0000 H 1 noname 0.0243 78 H36 -4.7474 -3.7475 0.0000 H 1 noname 0.0243 79 H37 -7.2870 -3.1855 0.0000 H 1 noname 0.0243 80 H38 -7.3535 -5.5018 0.0000 H 1 noname 0.0243 81 H39 4.8780 -8.4487 0.0000 H 1 noname 0.0243 82 H40 5.7633 -7.3446 0.0000 H 1 noname 0.0243 83 H41 3.7967 -5.5276 0.0000 H 1 noname 0.0243 84 H42 -1.3688 -8.1571 0.0000 H 1 noname 0.0243 85 H43 0.7080 -8.9801 0.0000 H 1 noname 0.0243 86 H44 1.9128 -7.3994 0.0000 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 18 1 19 11 19 1 20 12 20 2 21 12 21 1 22 13 22 1 23 13 15 2 24 14 23 1 25 15 24 1 26 16 25 2 27 16 26 1 28 17 27 2 29 18 28 1 30 19 29 2 31 21 30 1 32 22 31 2 33 23 32 1 34 24 33 2 35 26 34 1 36 27 29 1 37 28 35 1 38 28 36 1 39 31 33 1 40 32 37 1 41 32 38 1 42 35 39 1 43 36 40 1 44 37 41 1 45 38 42 1 46 10 43 1 47 10 44 1 48 14 45 1 49 14 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 21 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 24 55 1 59 26 56 1 60 27 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 70 35 67 1 71 35 68 1 72 36 69 1 73 36 70 1 74 37 71 1 75 37 72 1 76 38 73 1 77 38 74 1 78 39 75 1 79 39 76 1 80 39 77 1 81 40 78 1 82 40 79 1 83 40 80 1 84 41 81 1 85 41 82 1 86 41 83 1 87 42 84 1 88 42 85 1 89 42 86 1 @SUBSTRUCTURE 1 noname 1