@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444282 71 74 1 SMALL USER_CHARGES @ATOM 1 S1 24.8288 -15.5270 7.1954 S 1 noname -0.1151 2 O1 25.6117 -16.9019 7.3624 O.2 1 noname -0.1974 3 O2 24.2628 -14.6940 8.4263 O.2 1 noname -0.1974 4 N1 25.8517 -14.5260 6.3005 N.3 1 noname 0.0109 5 C1 23.4948 -15.7779 6.1105 C.2 1 noname 0.0183 6 C2 25.9167 -13.1250 6.5305 C.3 1 noname 0.0401 7 C3 26.6126 -15.0599 5.2276 C.3 1 noname 0.0401 8 C4 22.5998 -14.7270 5.8486 C.2 1 noname 0.0207 9 C5 23.3087 -17.0158 5.4715 C.2 1 noname 0.0207 10 C6 25.5646 -12.3860 5.2296 C.3 1 noname 0.0609 11 C7 26.2396 -14.3149 3.9377 C.3 1 noname 0.0609 12 C8 21.5278 -14.9109 4.9596 C.2 1 noname -0.0112 13 C9 22.2337 -17.1998 4.5866 C.2 1 noname -0.0112 14 O3 26.3456 -12.9069 4.1537 O.3 1 noname -0.3785 15 C10 21.3278 -16.1548 4.3167 C.2 1 noname 0.0077 16 N2 20.3228 -16.4617 3.4448 N.3 1 noname -0.1330 17 C11 19.3038 -15.6877 2.9679 C.2 1 noname 0.0958 18 O4 19.2087 -14.4877 3.3129 O.2 1 noname -0.2732 19 C12 18.3388 -16.2357 2.0770 C.2 1 noname 0.0015 20 C13 17.2618 -15.4936 1.5301 C.2 1 noname 0.0799 21 C14 18.4027 -17.5905 1.6861 C.2 1 noname 0.0521 22 N3 16.3788 -16.0946 0.6972 N.2 1 noname -0.2371 23 N4 17.0757 -14.1787 1.8001 N.3 1 noname -0.0929 24 N5 17.4847 -18.1305 0.8521 N.2 1 noname -0.2602 25 C15 16.4687 -17.3975 0.3532 C.2 1 noname 0.0983 26 C16 16.0087 -13.3957 1.2802 C.3 1 noname 0.0152 27 N6 15.5687 -17.9734 -0.4656 N.3 1 noname -0.0670 28 C17 14.6597 -13.7876 1.9112 C.3 1 noname -0.0247 29 C18 16.2927 -11.9177 1.5912 C.3 1 noname -0.0247 30 C19 14.4697 -17.2614 -1.0115 C.3 1 noname 0.0029 31 C20 13.5518 -12.8466 1.4163 C.3 1 noname -0.0033 32 C21 15.1296 -11.0407 1.1043 C.3 1 noname -0.0033 33 C22 13.6237 -18.2013 -1.8814 C.3 1 noname -0.0404 34 N7 13.8707 -11.4497 1.7443 N.3 1 noname -0.3165 35 C23 12.4247 -17.4423 -2.4704 C.3 1 noname -0.0549 36 C24 11.5616 -18.3772 -3.3273 C.3 1 noname -0.0653 37 H1 26.9315 -12.8600 6.8295 H 1 noname 0.0469 38 H2 25.2246 -12.8240 7.3155 H 1 noname 0.0469 39 H3 27.6745 -14.9189 5.4346 H 1 noname 0.0469 40 H4 26.4106 -16.1238 5.1056 H 1 noname 0.0469 41 H5 22.7317 -13.8240 6.3056 H 1 noname 0.0639 42 H6 23.9557 -17.7837 5.6505 H 1 noname 0.0639 43 H7 24.5046 -12.5199 5.0086 H 1 noname 0.0580 44 H8 25.7716 -11.3220 5.3476 H 1 noname 0.0580 45 H9 25.2166 -14.5648 3.6537 H 1 noname 0.0580 46 H10 26.9155 -14.6108 3.1358 H 1 noname 0.0580 47 H11 20.8998 -14.1269 4.7957 H 1 noname 0.0639 48 H12 22.1147 -18.1077 4.1347 H 1 noname 0.0639 49 H13 20.3367 -17.3726 3.1179 H 1 noname 0.1374 50 H14 19.1456 -18.1985 2.0311 H 1 noname 0.0849 51 H15 17.7236 -13.7347 2.3681 H 1 noname 0.1299 52 H16 15.9547 -13.5176 0.1963 H 1 noname 0.0469 53 H17 15.6746 -18.9123 -0.6805 H 1 noname 0.1312 54 H18 14.7307 -13.7206 2.9982 H 1 noname 0.0295 55 H19 14.4007 -14.8105 1.6362 H 1 noname 0.0295 56 H20 16.4166 -11.7846 2.6662 H 1 noname 0.0295 57 H21 17.2096 -11.6097 1.0853 H 1 noname 0.0295 58 H22 14.8336 -16.4344 -1.6244 H 1 noname 0.0433 59 H23 13.8497 -16.8654 -0.2045 H 1 noname 0.0433 60 H24 13.4327 -12.9555 0.3374 H 1 noname 0.0428 61 H25 12.6138 -13.1176 1.9013 H 1 noname 0.0428 62 H26 15.0366 -11.1207 0.0204 H 1 noname 0.0428 63 H27 15.3366 -10.0017 1.3643 H 1 noname 0.0428 64 H28 13.2617 -19.0302 -1.2714 H 1 noname 0.0279 65 H29 14.2376 -18.5933 -2.6933 H 1 noname 0.0279 66 H30 14.0196 -11.4056 2.7553 H 1 noname 0.1222 67 H31 12.7846 -16.6203 -3.0903 H 1 noname 0.0264 68 H32 11.8167 -17.0393 -1.6603 H 1 noname 0.0264 69 H33 11.1916 -19.2001 -2.7153 H 1 noname 0.0230 70 H34 12.1546 -18.7752 -4.1502 H 1 noname 0.0230 71 H35 10.7156 -17.8202 -3.7302 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 37 1 11 6 38 1 12 7 11 1 13 7 39 1 14 7 40 1 15 8 12 1 16 8 41 1 17 9 13 2 18 9 42 1 19 10 14 1 20 10 43 1 21 10 44 1 22 11 14 1 23 11 45 1 24 11 46 1 25 12 15 2 26 12 47 1 27 13 15 1 28 13 48 1 29 15 16 1 30 16 17 1 31 16 49 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 50 1 40 22 25 2 41 23 26 1 42 23 51 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 52 1 48 27 30 1 49 27 53 1 50 28 31 1 51 28 54 1 52 28 55 1 53 29 32 1 54 29 56 1 55 29 57 1 56 30 33 1 57 30 58 1 58 30 59 1 59 31 34 1 60 31 60 1 61 31 61 1 62 32 34 1 63 32 62 1 64 32 63 1 65 33 35 1 66 33 64 1 67 33 65 1 68 34 66 1 69 35 36 1 70 35 67 1 71 35 68 1 72 36 69 1 73 36 70 1 74 36 71 1 @SUBSTRUCTURE 1 noname 1