@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447102 83 87 1 SMALL USER_CHARGES @ATOM 1 Cl1 37.9896 -33.7907 -1.1584 Cl 1 noname -0.0791 2 C1 36.3136 -33.7456 -0.9314 C.2 1 noname 0.0139 3 C2 35.7685 -33.9455 0.3516 C.2 1 noname 0.0043 4 C3 35.4585 -33.5095 -2.0243 C.2 1 noname 0.0043 5 C4 34.3755 -33.9095 0.5386 C.2 1 noname 0.0279 6 C5 34.0665 -33.4725 -1.8353 C.2 1 noname 0.0279 7 C6 33.5175 -33.6664 -0.5512 C.2 1 noname 0.0321 8 N1 32.1634 -33.6394 -0.3711 N.2 1 noname 0.1383 9 C7 31.4854 -32.4963 -0.0531 C.2 1 noname 0.0665 10 C8 31.4874 -34.8983 -0.5361 C.3 1 noname 0.0189 11 C9 30.0823 -32.5113 0.1299 C.2 1 noname 0.0150 12 C10 32.1323 -31.2463 0.1128 C.2 1 noname 0.0150 13 C11 29.3883 -31.3382 0.4589 C.2 1 noname -0.0812 14 C12 31.3983 -30.0963 0.4429 C.2 1 noname -0.0812 15 N2 30.0473 -30.1542 0.6060 N.3 1 noname -0.0500 16 C13 29.3122 -28.9712 0.9600 C.3 1 noname 0.0321 17 C14 28.4101 -28.5171 -0.1208 C.2 1 noname -0.0560 18 C15 28.9431 -28.0871 -1.3518 C.2 1 noname -0.0543 19 C16 27.0121 -28.5031 0.0621 C.2 1 noname -0.0543 20 C17 28.0940 -27.6460 -2.3807 C.2 1 noname -0.0624 21 C18 26.1630 -28.0640 -0.9677 C.2 1 noname -0.0624 22 C19 26.6970 -27.6270 -2.1967 C.2 1 noname -0.0570 23 C20 25.8089 -27.1609 -3.2806 C.3 1 noname 0.0054 24 C21 25.9869 -25.6569 -3.5606 C.3 1 noname -0.0489 25 C22 25.0109 -25.1989 -4.6565 C.3 1 noname -0.0489 26 C23 25.1678 -23.6888 -4.9175 C.3 1 noname 0.0054 27 C24 24.2608 -23.2138 -5.9814 C.2 1 noname -0.0570 28 C25 22.8647 -23.2387 -5.7874 C.2 1 noname -0.0624 29 C26 24.7727 -22.7197 -7.1983 C.2 1 noname -0.0624 30 C27 21.9967 -22.7857 -6.7943 C.2 1 noname -0.0543 31 C28 23.9047 -22.2657 -8.2043 C.2 1 noname -0.0543 32 C29 22.5086 -22.2967 -8.0123 C.2 1 noname -0.0560 33 C30 21.6006 -21.8176 -9.0772 C.3 1 noname 0.0321 34 N3 21.7045 -22.5906 -10.2841 N.3 1 noname -0.0501 35 C31 22.1905 -22.0165 -11.4201 C.2 1 noname -0.0819 36 C32 21.2935 -23.8895 -10.2931 C.2 1 noname -0.0819 37 C33 22.2854 -22.7505 -12.6130 C.2 1 noname 0.0117 38 C34 21.3725 -24.6614 -11.4620 C.2 1 noname 0.0117 39 C35 21.8744 -24.1024 -12.6600 C.2 1 noname 0.0683 40 N4 21.9563 -24.8324 -13.8079 N.2 1 noname 0.1718 41 C36 21.5443 -26.2053 -13.8538 C.3 1 noname 0.0138 42 C37 22.4563 -24.2613 -15.0258 C.3 1 noname 0.0138 43 H1 36.3774 -34.1195 1.1526 H 1 noname 0.0640 44 H2 35.8404 -33.3645 -2.9602 H 1 noname 0.0640 45 H3 33.9874 -34.0574 1.4717 H 1 noname 0.0688 46 H4 33.4514 -33.3024 -2.6322 H 1 noname 0.0688 47 H5 32.1714 -35.7132 -0.7870 H 1 noname 0.0879 48 H6 30.9753 -35.1672 0.3888 H 1 noname 0.0879 49 H7 30.7554 -34.8202 -1.3420 H 1 noname 0.0879 50 H8 29.5523 -33.3762 0.0279 H 1 noname 0.0698 51 H9 33.1423 -31.1593 -0.0020 H 1 noname 0.0698 52 H10 28.3763 -31.3802 0.5910 H 1 noname 0.0757 53 H11 31.8922 -29.2103 0.5579 H 1 noname 0.0757 54 H12 29.9881 -28.1431 1.1930 H 1 noname 0.0489 55 H13 28.7422 -29.1771 1.8691 H 1 noname 0.0489 56 H14 29.9530 -28.0940 -1.5007 H 1 noname 0.0626 57 H15 26.6091 -28.8130 0.9472 H 1 noname 0.0626 58 H16 28.4959 -27.3380 -3.2676 H 1 noname 0.0625 59 H17 25.1540 -28.0609 -0.8176 H 1 noname 0.0625 60 H18 26.0279 -27.7249 -4.1886 H 1 noname 0.0316 61 H19 24.7649 -27.3379 -3.0146 H 1 noname 0.0316 62 H20 25.7868 -25.0909 -2.6485 H 1 noname 0.0270 63 H21 27.0078 -25.4569 -3.8885 H 1 noname 0.0270 64 H22 25.2218 -25.7519 -5.5734 H 1 noname 0.0270 65 H23 23.9918 -25.4158 -4.3335 H 1 noname 0.0270 66 H24 24.9548 -23.1418 -3.9974 H 1 noname 0.0316 67 H25 26.2067 -23.4968 -5.1924 H 1 noname 0.0316 68 H26 22.4777 -23.5867 -4.9093 H 1 noname 0.0625 69 H27 25.7807 -22.6907 -7.3543 H 1 noname 0.0625 70 H28 20.9876 -22.8127 -6.6373 H 1 noname 0.0626 71 H29 24.2907 -21.9126 -9.0812 H 1 noname 0.0626 72 H30 21.8385 -20.7656 -9.2621 H 1 noname 0.0489 73 H31 20.5625 -21.8496 -8.7361 H 1 noname 0.0489 74 H32 22.4934 -21.0415 -11.4140 H 1 noname 0.0757 75 H33 20.9215 -24.3155 -9.4420 H 1 noname 0.0757 76 H34 22.6544 -22.2874 -13.4420 H 1 noname 0.0698 77 H35 21.0584 -25.6304 -11.4290 H 1 noname 0.0698 78 H36 21.6782 -26.6372 -14.8457 H 1 noname 0.0874 79 H37 22.1342 -26.7942 -13.1498 H 1 noname 0.0874 80 H38 20.4873 -26.2852 -13.5948 H 1 noname 0.0874 81 H39 22.4502 -24.9812 -15.8448 H 1 noname 0.0874 82 H40 21.8362 -23.4133 -15.3208 H 1 noname 0.0874 83 H41 23.4842 -23.9253 -14.8838 H 1 noname 0.0874 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 43 1 6 4 6 2 7 4 44 1 8 5 7 2 9 5 45 1 10 6 7 1 11 6 46 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 9 12 1 17 10 47 1 18 10 48 1 19 10 49 1 20 11 13 2 21 11 50 1 22 12 14 2 23 12 51 1 24 13 15 1 25 13 52 1 26 14 15 1 27 14 53 1 28 15 16 1 29 16 17 1 30 16 54 1 31 16 55 1 32 17 18 2 33 17 19 1 34 18 20 1 35 18 56 1 36 19 21 2 37 19 57 1 38 20 22 2 39 20 58 1 40 21 22 1 41 21 59 1 42 22 23 1 43 23 24 1 44 23 60 1 45 23 61 1 46 24 25 1 47 24 62 1 48 24 63 1 49 25 26 1 50 25 64 1 51 25 65 1 52 26 27 1 53 26 66 1 54 26 67 1 55 27 28 2 56 27 29 1 57 28 30 1 58 28 68 1 59 29 31 2 60 29 69 1 61 30 32 2 62 30 70 1 63 31 32 1 64 31 71 1 65 32 33 1 66 33 34 1 67 33 72 1 68 33 73 1 69 34 35 1 70 34 36 1 71 35 37 2 72 35 74 1 73 36 38 2 74 36 75 1 75 37 39 1 76 37 76 1 77 38 39 1 78 38 77 1 79 39 40 2 80 40 41 1 81 40 42 1 82 41 78 1 83 41 79 1 84 41 80 1 85 42 81 1 86 42 82 1 87 42 83 1 @SUBSTRUCTURE 1 noname 1