@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448037 74 80 1 SMALL USER_CHARGES @ATOM 1 N1 11.7064 -5.0821 1.9594 N.2 1 noname -0.2295 2 C1 10.4234 -4.9260 2.3714 C.2 1 noname 0.0122 3 C2 12.1004 -6.0670 1.1184 C.2 1 noname 0.0436 4 C3 9.4134 -5.7990 1.8984 C.2 1 noname -0.0400 5 C4 11.1303 -6.9890 0.7105 C.2 1 noname 0.0058 6 N2 9.8473 -6.8619 1.1355 N.3 1 noname -0.0013 7 C5 8.0453 -5.4809 2.1565 C.2 1 noname -0.0627 8 N3 11.3313 -8.0749 -0.0564 N.2 1 noname -0.2097 9 C6 9.2373 -7.9928 0.7045 C.2 1 noname -0.0432 10 C7 7.6133 -4.9449 3.3895 C.2 1 noname -0.0405 11 C8 7.0723 -5.6479 1.1505 C.2 1 noname -0.0405 12 C9 10.1492 -8.7018 -0.0714 C.2 1 noname 0.0127 13 C10 7.9742 -8.5578 0.9676 C.2 1 noname -0.0198 14 C11 6.2493 -4.7169 3.6425 C.2 1 noname -0.0595 15 C12 5.7123 -5.4129 1.4036 C.2 1 noname -0.0595 16 C13 9.8022 -9.9127 -0.6813 C.2 1 noname -0.0058 17 C14 7.5512 -9.7678 0.3526 C.2 1 noname -0.0261 18 C15 5.2543 -4.9758 2.6686 C.2 1 noname -0.0271 19 C16 8.5062 -10.4237 -0.4783 C.2 1 noname -0.0320 20 C17 6.2202 -10.2907 0.5676 C.2 1 noname -0.0712 21 N4 3.8992 -4.8468 2.9396 N.3 1 noname -0.1327 22 C18 5.8171 -11.5586 0.0817 C.2 1 noname -0.0478 23 C19 5.2261 -9.5607 1.2687 C.2 1 noname -0.0478 24 C20 3.3462 -4.7708 4.2646 C.3 1 noname 0.0159 25 C21 2.8692 -4.8768 1.9397 C.3 1 noname 0.0159 26 C22 4.5181 -12.0566 0.2817 C.2 1 noname -0.0626 27 C23 3.9301 -10.0596 1.4687 C.2 1 noname -0.0626 28 C24 2.4791 -6.0197 4.5057 C.3 1 noname 0.0112 29 C25 2.0362 -6.1527 2.1297 C.3 1 noname 0.0112 30 C26 3.5321 -11.3236 0.9807 C.2 1 noname -0.0299 31 N5 1.4281 -6.1427 3.4747 N.3 1 noname -0.3037 32 N6 2.2451 -11.8075 1.1718 N.3 1 noname -0.1335 33 C27 0.6601 -7.3816 3.6848 C.3 1 noname -0.0132 34 C28 1.6870 -12.9245 0.4578 C.3 1 noname 0.0159 35 C29 1.2980 -11.2395 2.0938 C.3 1 noname 0.0159 36 C30 0.4390 -12.4644 -0.3150 C.3 1 noname 0.0112 37 C31 0.0750 -10.7284 1.3209 C.3 1 noname 0.0112 38 N7 -0.5459 -11.8544 0.5990 N.3 1 noname -0.3037 39 C32 -1.7159 -11.3833 -0.1619 C.3 1 noname -0.0132 40 H1 10.1954 -4.1300 2.9684 H 1 noname 0.0859 41 H2 13.0723 -6.1540 0.8225 H 1 noname 0.0877 42 H3 8.2843 -4.7649 4.1385 H 1 noname 0.0630 43 H4 7.3442 -5.9639 0.2186 H 1 noname 0.0630 44 H5 7.3782 -8.0948 1.6436 H 1 noname 0.0649 45 H6 5.9983 -4.3508 4.5576 H 1 noname 0.0639 46 H7 5.0593 -5.6178 0.6516 H 1 noname 0.0639 47 H8 10.4781 -10.4187 -1.2533 H 1 noname 0.0646 48 H9 8.2751 -11.2947 -0.9512 H 1 noname 0.0629 49 H10 6.4691 -12.1576 -0.4202 H 1 noname 0.0629 50 H11 5.4151 -8.6286 1.6347 H 1 noname 0.0629 51 H12 2.7232 -3.8787 4.3487 H 1 noname 0.0448 52 H13 4.0871 -4.7387 5.0586 H 1 noname 0.0448 53 H14 2.2172 -4.0117 2.0767 H 1 noname 0.0448 54 H15 3.2332 -4.8367 0.9167 H 1 noname 0.0448 55 H16 4.3180 -12.9875 -0.0762 H 1 noname 0.0639 56 H17 3.2711 -9.4556 1.9537 H 1 noname 0.0639 57 H18 3.1221 -6.9017 4.4927 H 1 noname 0.0443 58 H19 2.0131 -5.9377 5.4887 H 1 noname 0.0443 59 H20 2.6801 -7.0257 2.0068 H 1 noname 0.0443 60 H21 1.2511 -6.1787 1.3728 H 1 noname 0.0443 61 H22 -0.1219 -7.4626 2.9288 H 1 noname 0.0394 62 H23 1.3140 -8.2516 3.6168 H 1 noname 0.0394 63 H24 0.1930 -7.3606 4.6698 H 1 noname 0.0394 64 H25 2.3600 -13.3694 -0.2700 H 1 noname 0.0448 65 H26 1.3990 -13.6994 1.1699 H 1 noname 0.0448 66 H27 0.9690 -12.0204 2.7808 H 1 noname 0.0448 67 H28 1.6920 -10.4304 2.7028 H 1 noname 0.0448 68 H29 -0.0079 -13.3304 -0.8060 H 1 noname 0.0443 69 H30 0.7410 -11.7434 -1.0780 H 1 noname 0.0443 70 H31 -0.6409 -10.3084 2.0289 H 1 noname 0.0443 71 H32 0.3859 -9.9484 0.6229 H 1 noname 0.0443 72 H33 -2.4470 -10.9503 0.5210 H 1 noname 0.0394 73 H34 -1.4180 -10.6293 -0.8928 H 1 noname 0.0394 74 H35 -2.1780 -12.2223 -0.6828 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 2 3 2 4 2 4 2 40 1 5 3 5 1 6 3 41 1 7 4 6 1 8 4 7 1 9 5 8 2 10 5 6 1 11 6 9 1 12 7 10 2 13 7 11 1 14 8 12 1 15 9 13 1 16 9 12 2 17 10 14 1 18 10 42 1 19 11 15 2 20 11 43 1 21 12 16 1 22 13 17 2 23 13 44 1 24 14 18 2 25 14 45 1 26 15 18 1 27 15 46 1 28 16 19 2 29 16 47 1 30 17 20 1 31 17 19 1 32 18 21 1 33 19 48 1 34 20 22 2 35 20 23 1 36 21 24 1 37 21 25 1 38 22 26 1 39 22 49 1 40 23 27 2 41 23 50 1 42 24 28 1 43 24 51 1 44 24 52 1 45 25 29 1 46 25 53 1 47 25 54 1 48 26 30 2 49 26 55 1 50 27 30 1 51 27 56 1 52 28 31 1 53 28 57 1 54 28 58 1 55 29 31 1 56 29 59 1 57 29 60 1 58 30 32 1 59 31 33 1 60 32 34 1 61 32 35 1 62 33 61 1 63 33 62 1 64 33 63 1 65 34 36 1 66 34 64 1 67 34 65 1 68 35 37 1 69 35 66 1 70 35 67 1 71 36 38 1 72 36 68 1 73 36 69 1 74 37 38 1 75 37 70 1 76 37 71 1 77 38 39 1 78 39 72 1 79 39 73 1 80 39 74 1 @SUBSTRUCTURE 1 noname 1