@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4007 92 97 1 SMALL USER_CHARGES @ATOM 1 S1 2.0492 -0.2671 1.8709 S.3 1 noname -0.0619 2 S2 2.0001 -2.1391 2.7530 S.3 1 noname -0.0619 3 C1 0.3821 0.1719 1.7109 C.2 1 noname -0.0614 4 C2 1.8741 -1.8020 4.4471 C.2 1 noname -0.0614 5 N1 -0.6589 -0.6270 2.0080 N.3 1 noname -0.0419 6 C3 -0.0929 1.4030 1.2550 C.2 1 noname 0.0022 7 N2 1.8290 -0.5719 4.9911 N.3 1 noname -0.0419 8 C4 1.7821 -2.7590 5.4581 C.2 1 noname 0.0022 9 C5 -1.7969 0.0340 1.7581 C.2 1 noname -0.0745 10 C6 -1.4809 1.3090 1.2920 C.2 1 noname -0.0230 11 C7 0.7200 2.5590 0.8350 C.3 1 noname -0.0004 12 C8 1.7100 -0.6908 6.3212 C.2 1 noname -0.0745 13 C9 1.6830 -2.0449 6.6482 C.2 1 noname -0.0230 14 C10 1.7280 -4.2229 5.2792 C.3 1 noname -0.0004 15 C11 -3.1320 -0.3759 1.9022 C.2 1 noname -0.0426 16 C12 -2.4890 2.2311 0.9621 C.2 1 noname -0.0385 17 C13 1.5310 3.1611 2.0061 C.3 1 noname 0.0918 18 C14 1.6019 0.2992 7.3113 C.2 1 noname -0.0426 19 C15 1.5369 -2.4648 7.9813 C.2 1 noname -0.0385 20 C16 0.4319 -4.7119 4.5772 C.3 1 noname 0.0918 21 C17 -4.1521 0.5391 1.5742 C.2 1 noname -0.0511 22 C18 -3.8331 1.8332 1.1092 C.2 1 noname -0.0539 23 N3 0.6319 3.6382 3.0082 N.3 1 noname -0.0729 24 C19 2.3880 4.2822 1.5821 C.2 1 noname 0.0475 25 C20 1.4598 -0.1087 8.6525 C.2 1 noname -0.0511 26 C21 1.4269 -1.4807 8.9854 C.2 1 noname -0.0539 27 N4 0.5449 -6.0969 4.2562 N.3 1 noname -0.0729 28 C22 -0.7621 -4.4968 5.4243 C.2 1 noname 0.0475 29 C23 0.6129 3.1882 4.2803 C.2 1 noname 0.0390 30 O1 2.3849 4.6933 0.3991 O.2 1 noname -0.2904 31 N5 3.1840 4.8653 2.5032 N.3 1 noname -0.0714 32 C24 1.3539 -6.5828 3.2913 C.2 1 noname 0.0390 33 O2 -1.4201 -5.4618 5.8764 O.2 1 noname -0.2904 34 N6 -1.1381 -3.2337 5.7084 N.3 1 noname -0.0714 35 O3 1.4158 2.3102 4.6643 O.2 1 noname -0.2972 36 C25 -0.3501 3.7513 5.2244 C.3 1 noname 0.0095 37 C26 4.0419 5.9574 2.2062 C.3 1 noname 0.0278 38 O4 2.0688 -5.8187 2.6063 O.2 1 noname -0.2972 39 C27 1.3778 -8.0208 3.0333 C.3 1 noname 0.0095 40 C28 -2.2402 -2.9057 6.5395 C.3 1 noname 0.0278 41 C29 4.7469 6.3884 3.4273 C.2 1 noname -0.0486 42 C30 -2.3192 -1.4396 6.6785 C.2 1 noname -0.0486 43 C31 4.0158 6.8965 4.5214 C.2 1 noname -0.0531 44 C32 6.1509 6.3015 3.5213 C.2 1 noname -0.0531 45 C33 -2.5163 -0.6355 5.5375 C.2 1 noname -0.0531 46 C34 -2.1823 -0.8216 7.9386 C.2 1 noname -0.0531 47 C35 4.6758 7.3086 5.6915 C.2 1 noname -0.0594 48 C36 6.8128 6.7146 4.6914 C.2 1 noname -0.0594 49 C37 -2.5734 0.7635 5.6506 C.2 1 noname -0.0594 50 C38 -2.2434 0.5784 8.0537 C.2 1 noname -0.0594 51 C39 6.0757 7.2177 5.7765 C.2 1 noname -0.0613 52 C40 -2.4404 1.3706 6.9107 C.2 1 noname -0.0613 53 H1 -0.5939 -1.5349 2.3431 H 1 noname 0.1533 54 H2 1.8640 0.2651 4.5022 H 1 noname 0.1533 55 H3 0.0730 3.3331 0.4190 H 1 noname 0.0338 56 H4 1.4050 2.2311 0.0510 H 1 noname 0.0338 57 H5 2.5960 -4.5129 4.6872 H 1 noname 0.0338 58 H6 1.8090 -4.7179 6.2493 H 1 noname 0.0338 59 H7 -3.3581 -1.3118 2.2402 H 1 noname 0.0642 60 H8 -2.2581 3.1662 0.6251 H 1 noname 0.0629 61 H9 2.1930 2.3871 2.4012 H 1 noname 0.0569 62 H10 1.6199 1.2893 7.0654 H 1 noname 0.0642 63 H11 1.5038 -3.4558 8.2213 H 1 noname 0.0629 64 H12 0.2829 -4.1578 3.6482 H 1 noname 0.0569 65 H13 -5.1302 0.2632 1.6743 H 1 noname 0.0623 66 H14 -4.5822 2.4863 0.8762 H 1 noname 0.0622 67 H15 -0.0030 4.3263 2.7582 H 1 noname 0.1318 68 H16 1.3758 0.5933 9.3885 H 1 noname 0.0623 69 H17 1.3188 -1.7627 9.9604 H 1 noname 0.0622 70 H18 -0.0211 -6.7208 4.7383 H 1 noname 0.1318 71 H19 3.1589 4.5234 3.4103 H 1 noname 0.1314 72 H20 -0.6101 -2.5076 5.3424 H 1 noname 0.1314 73 H21 -1.3622 3.5653 4.8645 H 1 noname 0.0324 74 H22 -0.1882 4.8254 5.3124 H 1 noname 0.0324 75 H23 -0.2242 3.2883 6.2035 H 1 noname 0.0324 76 H24 3.4559 6.7935 1.8203 H 1 noname 0.0483 77 H25 4.7559 5.6504 1.4373 H 1 noname 0.0483 78 H26 2.0678 -8.2417 2.2183 H 1 noname 0.0324 79 H27 1.7017 -8.5468 3.9314 H 1 noname 0.0324 80 H28 0.3777 -8.3578 2.7563 H 1 noname 0.0324 81 H29 -3.1642 -3.2786 6.0935 H 1 noname 0.0483 82 H30 -2.1072 -3.3777 7.5156 H 1 noname 0.0483 83 H31 2.9988 6.9666 4.4655 H 1 noname 0.0626 84 H32 6.6948 5.9365 2.7394 H 1 noname 0.0626 85 H33 -2.6123 -1.0715 4.6206 H 1 noname 0.0626 86 H34 -2.0334 -1.3885 8.7737 H 1 noname 0.0626 87 H35 4.1397 7.6747 6.4785 H 1 noname 0.0622 88 H36 7.8297 6.6476 4.7525 H 1 noname 0.0622 89 H37 -2.7115 1.3375 4.8176 H 1 noname 0.0622 90 H38 -2.1415 1.0195 8.9688 H 1 noname 0.0622 91 H39 6.5557 7.5188 6.6246 H 1 noname 0.0622 92 H40 -2.4845 2.3867 6.9948 H 1 noname 0.0622 @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 53 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 54 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 55 1 21 11 56 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 57 1 27 14 58 1 28 15 21 2 29 15 59 1 30 16 22 2 31 16 60 1 32 17 23 1 33 17 24 1 34 17 61 1 35 18 25 2 36 18 62 1 37 19 26 2 38 19 63 1 39 20 27 1 40 20 28 1 41 20 64 1 42 21 22 1 43 21 65 1 44 22 66 1 45 23 29 1 46 23 67 1 47 24 30 2 48 24 31 1 49 25 26 1 50 25 68 1 51 26 69 1 52 27 32 1 53 27 70 1 54 28 33 2 55 28 34 1 56 29 35 2 57 29 36 1 58 31 37 1 59 31 71 1 60 32 38 2 61 32 39 1 62 34 40 1 63 34 72 1 64 36 73 1 65 36 74 1 66 36 75 1 67 37 41 1 68 37 76 1 69 37 77 1 70 39 78 1 71 39 79 1 72 39 80 1 73 40 42 1 74 40 81 1 75 40 82 1 76 41 43 2 77 41 44 1 78 42 45 2 79 42 46 1 80 43 47 1 81 43 83 1 82 44 48 2 83 44 84 1 84 45 49 1 85 45 85 1 86 46 50 2 87 46 86 1 88 47 51 2 89 47 87 1 90 48 51 1 91 48 88 1 92 49 52 2 93 49 89 1 94 50 52 1 95 50 90 1 96 51 91 1 97 52 92 1 @SUBSTRUCTURE 1 noname 1