@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443156 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 29.9989 -16.8099 5.7901 O.2 1 noname -0.2593 2 C1 30.7529 -15.8149 5.6731 C.2 1 noname 0.1184 3 N1 32.0368 -15.9228 5.2791 N.3 1 noname -0.1274 4 C2 30.2499 -14.5499 5.9502 C.2 1 noname 0.0167 5 C3 32.6078 -17.1117 5.0112 C.2 1 noname -0.0182 6 N2 30.9118 -13.3869 5.8042 N.2 1 noname -0.1876 7 N3 29.0088 -14.3228 6.3992 N.3 1 noname 0.0350 8 C4 32.6217 -17.6717 3.7172 C.2 1 noname -0.0182 9 C5 33.1627 -17.8247 6.0862 C.2 1 noname -0.0328 10 C6 30.0578 -12.4178 6.1662 C.2 1 noname 0.0621 11 C7 28.8577 -13.0058 6.5503 C.2 1 noname 0.0075 12 C8 32.0747 -17.0127 2.6323 C.2 1 noname -0.0420 13 C9 33.2126 -18.9356 3.5253 C.2 1 noname -0.0432 14 C10 33.7177 -19.0996 5.8823 C.2 1 noname -0.0549 15 C11 27.7907 -12.4098 6.9673 C.1 1 noname 0.0796 16 C12 32.8496 -16.1996 1.8984 C.2 1 noname -0.0645 17 C13 30.6767 -17.2576 2.3114 C.3 1 noname -0.0270 18 C14 33.7596 -19.6796 4.5943 C.2 1 noname -0.0504 19 N4 26.8436 -11.8807 7.3363 N.1 1 noname -0.1742 20 C15 32.3846 -15.4786 0.7404 C.3 1 noname -0.0293 21 C16 30.2316 -16.6996 0.9455 C.3 1 noname -0.0437 22 C17 34.3295 -21.0425 4.3413 C.3 1 noname 0.0245 23 C18 30.8515 -15.3166 0.6805 C.3 1 noname -0.0316 24 C19 33.3165 -21.9495 3.5934 C.3 1 noname 0.0075 25 C20 35.5945 -20.9085 3.4634 C.3 1 noname -0.0546 26 C21 34.7515 -21.7914 5.6334 C.3 1 noname -0.0546 27 C22 30.3665 -14.2835 1.7185 C.3 1 noname -0.0596 28 C23 30.4435 -14.8225 -0.7204 C.3 1 noname -0.0596 29 N5 32.0565 -22.0404 4.3674 N.3 1 noname -0.2998 30 C24 31.8434 -23.3883 4.9285 C.3 1 noname 0.0116 31 C25 30.8805 -21.6174 3.5825 C.3 1 noname 0.0116 32 C26 30.5904 -23.3933 5.8165 C.3 1 noname 0.0186 33 C27 29.6344 -21.6233 4.4775 C.3 1 noname 0.0186 34 N6 29.4754 -22.9212 5.0566 N.3 1 noname -0.0694 35 C28 28.3523 -23.6772 4.8806 C.2 1 noname 0.0410 36 O2 28.2543 -24.8021 5.4186 O.2 1 noname -0.2963 37 C29 27.2353 -23.2371 4.0397 C.3 1 noname 0.0097 38 H1 32.5678 -15.1128 5.2362 H 1 noname 0.1375 39 H2 28.3428 -15.0077 6.5882 H 1 noname 0.1552 40 H3 33.1477 -17.4077 7.0223 H 1 noname 0.0639 41 H4 30.2667 -11.4208 6.1533 H 1 noname 0.0868 42 H5 33.2296 -19.3336 2.5883 H 1 noname 0.0632 43 H6 34.0866 -19.6055 6.6884 H 1 noname 0.0626 44 H7 33.8096 -16.0846 2.1324 H 1 noname 0.0579 45 H8 30.4916 -18.3336 2.3034 H 1 noname 0.0316 46 H9 30.0436 -16.8156 3.0824 H 1 noname 0.0316 47 H10 32.8445 -14.4886 0.7295 H 1 noname 0.0315 48 H11 32.7255 -16.0206 -0.1444 H 1 noname 0.0315 49 H12 29.1426 -16.6305 0.9135 H 1 noname 0.0275 50 H13 30.5566 -17.3905 0.1646 H 1 noname 0.0275 51 H14 33.1334 -21.5444 2.5965 H 1 noname 0.0439 52 H15 33.7584 -22.9384 3.4584 H 1 noname 0.0439 53 H16 36.0224 -21.8954 3.2774 H 1 noname 0.0240 54 H17 36.3404 -20.2904 3.9684 H 1 noname 0.0240 55 H18 35.3464 -20.4524 2.5024 H 1 noname 0.0240 56 H19 35.5414 -21.2464 6.1544 H 1 noname 0.0240 57 H20 35.1244 -22.7814 5.3785 H 1 noname 0.0240 58 H21 33.8994 -21.9054 6.3074 H 1 noname 0.0240 59 H22 29.2804 -14.2044 1.6766 H 1 noname 0.0236 60 H23 30.8044 -13.3095 1.4966 H 1 noname 0.0236 61 H24 30.6614 -14.5784 2.7236 H 1 noname 0.0236 62 H25 30.9264 -13.8685 -0.9293 H 1 noname 0.0236 63 H26 29.3615 -14.6925 -0.7653 H 1 noname 0.0236 64 H27 30.7445 -15.5455 -1.4773 H 1 noname 0.0236 65 H28 32.7054 -23.6773 5.5315 H 1 noname 0.0444 66 H29 31.7194 -24.1133 4.1236 H 1 noname 0.0444 67 H30 31.0324 -20.6063 3.2026 H 1 noname 0.0444 68 H31 30.7264 -22.2933 2.7406 H 1 noname 0.0444 69 H32 30.4413 -24.4043 6.1996 H 1 noname 0.0449 70 H33 30.7563 -22.7292 6.6656 H 1 noname 0.0449 71 H34 29.7743 -20.8893 5.2726 H 1 noname 0.0449 72 H35 28.7814 -21.3103 3.8756 H 1 noname 0.0449 73 H36 26.4353 -23.9781 4.0537 H 1 noname 0.0324 74 H37 26.8473 -22.2881 4.4117 H 1 noname 0.0324 75 H38 27.5813 -23.1101 3.0127 H 1 noname 0.0324 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 38 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 39 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 40 1 17 10 11 2 18 10 41 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 42 1 24 14 18 1 25 14 43 1 26 15 19 3 27 16 20 1 28 16 44 1 29 17 21 1 30 17 45 1 31 17 46 1 32 18 22 1 33 20 23 1 34 20 47 1 35 20 48 1 36 21 23 1 37 21 49 1 38 21 50 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 24 51 1 46 24 52 1 47 25 53 1 48 25 54 1 49 25 55 1 50 26 56 1 51 26 57 1 52 26 58 1 53 27 59 1 54 27 60 1 55 27 61 1 56 28 62 1 57 28 63 1 58 28 64 1 59 29 30 1 60 29 31 1 61 30 32 1 62 30 65 1 63 30 66 1 64 31 33 1 65 31 67 1 66 31 68 1 67 32 34 1 68 32 69 1 69 32 70 1 70 33 34 1 71 33 71 1 72 33 72 1 73 34 35 1 74 35 36 2 75 35 37 1 76 37 73 1 77 37 74 1 78 37 75 1 @SUBSTRUCTURE 1 noname 1