@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4006 84 89 1 SMALL USER_CHARGES @ATOM 1 S1 2.3362 -0.2693 1.6169 S.3 1 noname -0.0620 2 S2 2.1391 -2.1662 2.4230 S.3 1 noname -0.0620 3 C1 0.6971 0.2276 1.3650 C.2 1 noname -0.0618 4 C2 1.6401 -3.1532 1.0921 C.2 1 noname -0.0618 5 N1 -0.3728 -0.5822 1.4540 N.3 1 noname -0.0420 6 C3 0.2730 1.5217 1.0570 C.2 1 noname 0.0016 7 N2 1.5890 -2.7551 -0.1918 N.3 1 noname -0.0420 8 C4 1.1820 -4.4671 1.1891 C.2 1 noname 0.0016 9 C5 -1.4809 0.1348 1.2251 C.2 1 noname -0.0745 10 C6 -1.1149 1.4567 0.9781 C.2 1 noname -0.0234 11 C7 1.1290 2.7047 0.8791 C.3 1 noname -0.0165 12 C8 1.1190 -3.7630 -0.9387 C.2 1 noname -0.0745 13 C9 0.8560 -4.8510 -0.1077 C.2 1 noname -0.0234 14 C10 1.0399 -5.2580 2.4252 C.3 1 noname -0.0165 15 C11 -2.8259 -0.2620 1.2241 C.2 1 noname -0.0426 16 C12 -2.0859 2.4377 0.7161 C.2 1 noname -0.0386 17 C13 1.9999 2.5847 -0.3898 C.3 1 noname 0.0253 18 C14 0.8839 -3.8310 -2.3206 C.2 1 noname -0.0426 19 C15 0.3479 -6.0530 -0.6267 C.2 1 noname -0.0386 20 C16 -0.4330 -5.5229 2.8062 C.3 1 noname 0.0253 21 C17 -3.8100 0.7129 0.9642 C.2 1 noname -0.0511 22 C18 -3.4419 2.0528 0.7112 C.2 1 noname -0.0539 23 C19 2.8039 3.7947 -0.5947 C.2 1 noname 0.0374 24 C20 0.3728 -5.0319 -2.8535 C.2 1 noname -0.0511 25 C21 0.1078 -6.1349 -2.0125 C.2 1 noname -0.0539 26 C22 -1.1810 -4.2929 3.1033 C.2 1 noname 0.0374 27 O1 4.0528 3.7228 -0.6026 O.2 1 noname -0.2968 28 N3 2.1758 4.9748 -0.7566 N.3 1 noname -0.0801 29 O2 -2.1860 -3.9989 2.4183 O.2 1 noname -0.2968 30 N4 -0.7641 -3.4808 4.0963 N.3 1 noname -0.0801 31 C23 2.8628 6.2068 -0.9136 C.3 1 noname 0.0067 32 C24 -1.4361 -2.2758 4.4284 C.3 1 noname 0.0067 33 C25 1.8558 7.3698 -0.9965 C.3 1 noname -0.0148 34 C26 -0.6641 -1.5408 5.5384 C.3 1 noname -0.0148 35 C27 0.9967 7.4579 0.2034 C.2 1 noname -0.0544 36 C28 -1.2812 -0.2387 5.8595 C.2 1 noname -0.0544 37 C29 1.5586 7.7709 1.4574 C.2 1 noname -0.0569 38 C30 -0.3903 7.2160 0.1145 C.2 1 noname -0.0569 39 C31 -1.2552 0.8073 4.9145 C.2 1 noname -0.0569 40 C32 -1.8992 -0.0186 7.1075 C.2 1 noname -0.0569 41 C33 0.7505 7.8380 2.6045 C.2 1 noname -0.0605 42 C34 -1.2003 7.2810 1.2615 C.2 1 noname -0.0605 43 C35 -1.8462 2.0493 5.2056 C.2 1 noname -0.0605 44 C36 -2.4893 1.2233 7.4015 C.2 1 noname -0.0605 45 C37 -0.6294 7.5920 2.5065 C.2 1 noname -0.0616 46 C38 -2.4633 2.2564 6.4496 C.2 1 noname -0.0616 47 H1 -0.3479 -1.5301 1.6601 H 1 noname 0.1533 48 H2 1.8409 -1.8781 -0.5197 H 1 noname 0.1533 49 H3 1.7709 2.8127 1.7551 H 1 noname 0.0322 50 H4 0.5039 3.5957 0.8001 H 1 noname 0.0322 51 H5 1.5299 -4.7410 3.2522 H 1 noname 0.0322 52 H6 1.5439 -6.2149 2.2842 H 1 noname 0.0322 53 H7 -3.0860 -1.2320 1.4132 H 1 noname 0.0642 54 H8 -1.8210 3.4068 0.5362 H 1 noname 0.0629 55 H9 1.3599 2.4418 -1.2617 H 1 noname 0.0364 56 H10 2.6668 1.7258 -0.2987 H 1 noname 0.0364 57 H11 1.0758 -3.0310 -2.9235 H 1 noname 0.0642 58 H12 0.1568 -6.8499 -0.0176 H 1 noname 0.0629 59 H13 -0.4510 -6.1559 3.6942 H 1 noname 0.0364 60 H14 -0.9290 -6.0609 1.9973 H 1 noname 0.0364 61 H15 -4.7950 0.4490 0.9593 H 1 noname 0.0623 62 H16 -4.1650 2.7489 0.5243 H 1 noname 0.0622 63 H17 0.1938 -5.1048 -3.8555 H 1 noname 0.0623 64 H18 -0.2621 -6.9978 -2.4125 H 1 noname 0.0622 65 H19 1.2058 4.9858 -0.7376 H 1 noname 0.1309 66 H20 0.0298 -3.7268 4.5953 H 1 noname 0.1309 67 H21 3.5397 6.3648 -0.0715 H 1 noname 0.0436 68 H22 3.4487 6.1808 -1.8345 H 1 noname 0.0436 69 H23 -1.4972 -1.6448 3.5424 H 1 noname 0.0436 70 H24 -2.4461 -2.5048 4.7744 H 1 noname 0.0436 71 H25 2.4067 8.3049 -1.1085 H 1 noname 0.0329 72 H26 1.2477 7.2289 -1.8925 H 1 noname 0.0329 73 H27 -0.6442 -2.1817 6.4224 H 1 noname 0.0329 74 H28 0.3647 -1.3767 5.2134 H 1 noname 0.0329 75 H29 2.5605 7.9470 1.5375 H 1 noname 0.0625 76 H30 -0.8123 6.9860 -0.7863 H 1 noname 0.0625 77 H31 -0.8033 0.6663 4.0116 H 1 noname 0.0625 78 H32 -1.9253 -0.7646 7.8035 H 1 noname 0.0625 79 H33 1.1655 8.0630 3.5095 H 1 noname 0.0622 80 H34 -2.2023 7.1021 1.1896 H 1 noname 0.0622 81 H35 -1.8263 2.7984 4.5126 H 1 noname 0.0622 82 H36 -2.9373 1.3743 8.3056 H 1 noname 0.0622 83 H37 -1.2175 7.6401 3.3395 H 1 noname 0.0622 84 H38 -2.8923 3.1584 6.6636 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 47 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 48 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 49 1 21 11 50 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 51 1 27 14 52 1 28 15 21 2 29 15 53 1 30 16 22 2 31 16 54 1 32 17 23 1 33 17 55 1 34 17 56 1 35 18 24 2 36 18 57 1 37 19 25 2 38 19 58 1 39 20 26 1 40 20 59 1 41 20 60 1 42 21 22 1 43 21 61 1 44 22 62 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 63 1 49 25 64 1 50 26 29 2 51 26 30 1 52 28 31 1 53 28 65 1 54 30 32 1 55 30 66 1 56 31 33 1 57 31 67 1 58 31 68 1 59 32 34 1 60 32 69 1 61 32 70 1 62 33 35 1 63 33 71 1 64 33 72 1 65 34 36 1 66 34 73 1 67 34 74 1 68 35 37 2 69 35 38 1 70 36 39 2 71 36 40 1 72 37 41 1 73 37 75 1 74 38 42 2 75 38 76 1 76 39 43 1 77 39 77 1 78 40 44 2 79 40 78 1 80 41 45 2 81 41 79 1 82 42 45 1 83 42 80 1 84 43 46 2 85 43 81 1 86 44 46 1 87 44 82 1 88 45 83 1 89 46 84 1 @SUBSTRUCTURE 1 noname 1