@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444281 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 38.2179 -15.5000 7.0006 S 1 noname -0.1151 2 O1 38.4298 -13.9360 7.2046 O.2 1 noname -0.1974 3 O2 39.3798 -16.4699 6.5126 O.2 1 noname -0.1974 4 N1 37.6208 -16.0770 8.4716 N.3 1 noname 0.0109 5 C1 36.8738 -15.7409 5.9266 C.2 1 noname 0.0183 6 C2 38.0248 -17.3299 9.0047 C.3 1 noname 0.0401 7 C3 36.7248 -15.2909 9.2417 C.3 1 noname 0.0401 8 C4 36.0548 -14.6639 5.5457 C.2 1 noname 0.0207 9 C5 36.5828 -17.0299 5.4487 C.2 1 noname 0.0207 10 C6 38.6327 -17.0968 10.3967 C.3 1 noname 0.0609 11 C7 37.3387 -15.0659 10.6327 C.3 1 noname 0.0609 12 C8 34.9567 -14.8719 4.6928 C.2 1 noname -0.0112 13 C9 35.4857 -17.2359 4.5958 C.2 1 noname -0.0112 14 O3 37.7306 -16.3218 11.1887 O.3 1 noname -0.3785 15 C10 34.6567 -16.1648 4.2048 C.2 1 noname 0.0077 16 N2 33.6217 -16.4967 3.3779 N.3 1 noname -0.1330 17 C11 32.6546 -15.7097 2.8190 C.2 1 noname 0.0959 18 O4 32.6406 -14.4767 3.0350 O.2 1 noname -0.2732 19 C12 31.6536 -16.2847 1.9860 C.2 1 noname 0.0016 20 C13 30.6206 -15.5387 1.3651 C.2 1 noname 0.0799 21 C14 31.6376 -17.6726 1.7281 C.2 1 noname 0.0521 22 N3 29.7025 -16.1626 0.5871 N.2 1 noname -0.2369 23 N4 30.5055 -14.1966 1.5191 N.3 1 noname -0.0921 24 N5 30.6915 -18.2336 0.9421 N.2 1 noname -0.2601 25 C15 29.7205 -17.4926 0.3662 C.2 1 noname 0.0984 26 C16 29.4815 -13.4126 0.9182 C.3 1 noname 0.0265 27 N6 28.7734 -18.0415 -0.4166 N.3 1 noname -0.0670 28 C17 29.5844 -11.9516 1.3782 C.3 1 noname 0.0111 29 C18 29.6334 -13.3336 -0.6087 C.3 1 noname -0.0235 30 C19 28.7124 -19.4315 -0.6926 C.3 1 noname 0.0029 31 N7 30.2453 -11.2215 0.2922 N.3 1 noname -0.3150 32 C20 29.6864 -11.8355 -0.9136 C.3 1 noname -0.0032 33 C21 27.5263 -19.7404 -1.6175 C.3 1 noname -0.0404 34 C22 26.1863 -19.4224 -0.9335 C.3 1 noname -0.0549 35 C23 25.0143 -19.7534 -1.8654 C.3 1 noname -0.0653 36 H1 38.7597 -17.8138 8.3628 H 1 noname 0.0469 37 H2 37.1527 -17.9778 9.0967 H 1 noname 0.0469 38 H3 36.5407 -14.3299 8.7617 H 1 noname 0.0469 39 H4 35.7787 -15.8229 9.3477 H 1 noname 0.0469 40 H5 36.2547 -13.7248 5.8928 H 1 noname 0.0639 41 H6 37.1687 -17.8178 5.7237 H 1 noname 0.0639 42 H7 39.5796 -16.5638 10.2958 H 1 noname 0.0580 43 H8 38.8116 -18.0558 10.8817 H 1 noname 0.0580 44 H9 38.2117 -14.4168 10.5438 H 1 noname 0.0580 45 H10 36.6047 -14.5918 11.2838 H 1 noname 0.0580 46 H11 34.3857 -14.0688 4.4418 H 1 noname 0.0639 47 H12 35.2907 -18.1808 4.2599 H 1 noname 0.0639 48 H13 33.5696 -17.4367 3.1559 H 1 noname 0.1374 49 H14 32.3435 -18.2876 2.1341 H 1 noname 0.0849 50 H15 31.1465 -13.7436 2.0882 H 1 noname 0.1300 51 H16 28.4984 -13.8056 1.1852 H 1 noname 0.0482 52 H17 28.1034 -17.4585 -0.8036 H 1 noname 0.1312 53 H18 28.5824 -11.5445 1.5253 H 1 noname 0.0444 54 H19 30.1524 -11.8585 2.3042 H 1 noname 0.0444 55 H20 30.5634 -13.8045 -0.9316 H 1 noname 0.0296 56 H21 28.7864 -13.8025 -1.1116 H 1 noname 0.0296 57 H22 28.5994 -19.9924 0.2374 H 1 noname 0.0433 58 H23 29.6333 -19.7454 -1.1875 H 1 noname 0.0433 59 H24 31.2283 -11.5025 0.3213 H 1 noname 0.1222 60 H25 30.3163 -11.6355 -1.7805 H 1 noname 0.0428 61 H26 28.6794 -11.4545 -1.0885 H 1 noname 0.0428 62 H27 27.5503 -20.7994 -1.8754 H 1 noname 0.0279 63 H28 27.6183 -19.1524 -2.5314 H 1 noname 0.0279 64 H29 26.1463 -18.3633 -0.6764 H 1 noname 0.0264 65 H30 26.0952 -20.0143 -0.0214 H 1 noname 0.0264 66 H31 25.0352 -20.8123 -2.1233 H 1 noname 0.0230 67 H32 25.0862 -19.1563 -2.7753 H 1 noname 0.0230 68 H33 24.0742 -19.5253 -1.3604 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 8 40 1 17 9 13 2 18 9 41 1 19 10 14 1 20 10 42 1 21 10 43 1 22 11 14 1 23 11 44 1 24 11 45 1 25 12 15 2 26 12 46 1 27 13 15 1 28 13 47 1 29 15 16 1 30 16 17 1 31 16 48 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 49 1 40 22 25 2 41 23 26 1 42 23 50 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 51 1 48 27 30 1 49 27 52 1 50 28 31 1 51 28 53 1 52 28 54 1 53 29 32 1 54 29 55 1 55 29 56 1 56 30 33 1 57 30 57 1 58 30 58 1 59 31 32 1 60 31 59 1 61 32 60 1 62 32 61 1 63 33 34 1 64 33 62 1 65 33 63 1 66 34 35 1 67 34 64 1 68 34 65 1 69 35 66 1 70 35 67 1 71 35 68 1 @SUBSTRUCTURE 1 noname 1