@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443182 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 19.1245 -15.1348 1.7038 S.3 1 noname -0.1496 2 C1 18.5084 -13.5607 1.2969 C.2 1 noname 0.1124 3 C2 20.6275 -14.5998 1.0399 C.2 1 noname 0.0479 4 N1 19.3834 -12.7216 0.7169 N.2 1 noname -0.1904 5 N2 17.2413 -13.1536 1.5149 N.3 1 noname -0.0921 6 C3 20.5835 -13.2916 0.5649 C.2 1 noname 0.0391 7 C4 21.8076 -15.3547 0.9539 C.2 1 noname 0.0068 8 C5 16.2662 -13.8986 2.0800 C.2 1 noname 0.1408 9 C6 21.7195 -12.7016 -0.0060 C.2 1 noname -0.0030 10 C7 22.9735 -14.7897 0.3769 C.2 1 noname -0.0227 11 O1 16.4422 -15.0706 2.4811 O.2 1 noname -0.2727 12 C8 14.9371 -13.3065 2.2230 C.3 1 noname 0.0406 13 C9 22.9065 -13.4536 -0.0960 C.2 1 noname -0.0237 14 C10 24.1756 -15.5427 0.2720 C.2 1 noname 0.0100 15 C11 13.6910 -14.0255 1.6861 C.3 1 noname -0.0043 16 C12 14.2000 -12.7534 1.0000 C.3 1 noname -0.0339 17 C13 24.4125 -16.8567 0.6720 C.2 1 noname 0.0275 18 C14 25.3996 -15.1466 -0.2589 C.2 1 noname -0.0736 19 C15 12.4149 -14.0184 2.4091 C.2 1 noname -0.0618 20 N3 25.6816 -17.1966 0.3931 N.2 1 noname -0.2990 21 N4 26.2536 -16.1746 -0.1569 N.3 1 noname -0.0304 22 C16 11.2298 -13.6484 1.7482 C.2 1 noname -0.0375 23 C17 12.3669 -14.3854 3.7653 C.2 1 noname -0.0456 24 C18 9.9997 -13.6303 2.4353 C.2 1 noname -0.0169 25 C19 11.1437 -14.3734 4.4553 C.2 1 noname -0.0268 26 C20 9.9526 -13.9963 3.7984 C.2 1 noname 0.0085 27 C21 8.7645 -13.2242 1.7343 C.3 1 noname 0.0260 28 O2 8.7345 -13.9692 4.4205 O.3 1 noname -0.2753 29 N5 8.2045 -11.9901 2.3364 N.3 1 noname -0.2994 30 C22 8.5624 -14.2612 5.8096 C.3 1 noname 0.0423 31 C23 6.7464 -11.9000 2.0974 C.3 1 noname -0.0043 32 C24 8.9064 -10.7890 1.8284 C.3 1 noname -0.0043 33 C25 5.9863 -12.7801 3.0985 C.3 1 noname -0.0524 34 C26 8.7674 -9.6209 2.8145 C.3 1 noname -0.0524 35 H1 17.0113 -12.2535 1.2380 H 1 noname 0.1394 36 H2 21.8025 -16.3107 1.3100 H 1 noname 0.0644 37 H3 21.6854 -11.7435 -0.3540 H 1 noname 0.0646 38 H4 14.9011 -12.7514 3.1601 H 1 noname 0.0404 39 H5 23.7235 -13.0095 -0.5159 H 1 noname 0.0629 40 H6 13.7870 -14.9755 1.1561 H 1 noname 0.0360 41 H7 13.6509 -11.8154 1.0851 H 1 noname 0.0281 42 H8 14.6400 -12.8204 0.0050 H 1 noname 0.0281 43 H9 23.7325 -17.4787 1.1111 H 1 noname 0.0863 44 H10 25.6216 -14.2355 -0.6589 H 1 noname 0.0813 45 H11 27.1756 -16.1555 -0.4568 H 1 noname 0.1747 46 H12 11.2648 -13.3833 0.7632 H 1 noname 0.0629 47 H13 13.2208 -14.6594 4.2523 H 1 noname 0.0626 48 H14 11.1257 -14.6413 5.4395 H 1 noname 0.0650 49 H15 8.9495 -13.0582 0.6703 H 1 noname 0.0482 50 H16 8.0554 -14.0482 1.8184 H 1 noname 0.0482 51 H17 7.5073 -14.1531 6.0617 H 1 noname 0.0535 52 H18 8.8744 -15.2842 6.0226 H 1 noname 0.0535 53 H19 9.1434 -13.5651 6.4167 H 1 noname 0.0535 54 H20 6.4003 -10.8760 2.2395 H 1 noname 0.0427 55 H21 6.5063 -12.2060 1.0784 H 1 noname 0.0427 56 H22 9.9725 -10.9940 1.7215 H 1 noname 0.0427 57 H23 8.5104 -10.4990 0.8534 H 1 noname 0.0427 58 H24 4.9132 -12.6360 2.9665 H 1 noname 0.0243 59 H25 6.2243 -13.8310 2.9416 H 1 noname 0.0243 60 H26 6.2642 -12.4980 4.1146 H 1 noname 0.0243 61 H27 9.3824 -8.7878 2.4755 H 1 noname 0.0243 62 H28 7.7303 -9.2939 2.8755 H 1 noname 0.0243 63 H29 9.1044 -9.9379 3.8016 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 35 1 10 6 9 1 11 7 10 2 12 7 36 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 37 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 38 1 22 13 39 1 23 14 17 1 24 14 18 2 25 15 19 1 26 15 16 1 27 15 40 1 28 16 41 1 29 16 42 1 30 17 20 2 31 17 43 1 32 18 21 1 33 18 44 1 34 19 22 2 35 19 23 1 36 20 21 1 37 21 45 1 38 22 24 1 39 22 46 1 40 23 25 2 41 23 47 1 42 24 26 2 43 24 27 1 44 25 26 1 45 25 48 1 46 26 28 1 47 27 29 1 48 27 49 1 49 27 50 1 50 28 30 1 51 29 31 1 52 29 32 1 53 30 51 1 54 30 52 1 55 30 53 1 56 31 33 1 57 31 54 1 58 31 55 1 59 32 34 1 60 32 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 34 63 1 @SUBSTRUCTURE 1 noname 1