@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444070 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 1.7311 -22.4782 -1.0020 O.3 1 noname -0.3930 2 C1 2.7501 -23.3262 -0.4919 C.3 1 noname 0.0542 3 C2 2.6350 -24.7091 -1.1489 C.3 1 noname -0.0255 4 C3 2.5990 -23.4471 1.0320 C.3 1 noname -0.0255 5 C4 3.6920 -25.6660 -0.5778 C.3 1 noname -0.0349 6 C5 3.6600 -24.4040 1.5980 C.3 1 noname -0.0349 7 C6 3.5350 -25.7940 0.9511 C.3 1 noname 0.0129 8 N1 4.5409 -26.6329 1.5062 N.3 1 noname -0.0977 9 C7 4.5929 -27.9798 1.3482 C.2 1 noname 0.0572 10 N2 3.5958 -28.5388 0.6203 N.2 1 noname -0.2437 11 C8 5.6138 -28.7938 1.9092 C.2 1 noname -0.0152 12 C9 3.5118 -29.8647 0.3873 C.2 1 noname 0.0849 13 C10 6.7098 -28.2768 2.6793 C.2 1 noname 0.0195 14 C11 5.4788 -30.1767 1.6443 C.2 1 noname 0.0280 15 N3 4.4577 -30.6707 0.9063 N.2 1 noname -0.2670 16 N4 2.5167 -30.3917 -0.3486 N.3 1 noname -0.0692 17 N5 6.8197 -26.9357 2.8893 N.2 1 noname -0.2398 18 C12 7.7247 -29.0837 3.2493 C.2 1 noname -0.0118 19 C13 1.4967 -29.5966 -0.9345 C.3 1 noname 0.0029 20 C14 7.8117 -26.3297 3.5864 C.2 1 noname 0.0092 21 C15 8.7697 -28.4976 3.9804 C.2 1 noname -0.0288 22 C16 0.5247 -30.4986 -1.7065 C.3 1 noname -0.0404 23 C17 8.8326 -27.1056 4.1574 C.2 1 noname -0.0158 24 C18 -0.5822 -29.6575 -2.3594 C.3 1 noname -0.0549 25 C19 9.9335 -26.4906 4.9174 C.3 1 noname 0.0224 26 C20 -1.5583 -30.5565 -3.1263 C.3 1 noname -0.0653 27 N6 11.2075 -26.7355 4.2225 N.3 1 noname -0.3098 28 C21 12.3644 -26.2904 5.0165 C.3 1 noname 0.0071 29 C22 13.6284 -26.9024 4.3886 C.3 1 noname -0.0377 30 C23 12.4774 -24.7544 5.0246 C.3 1 noname -0.0377 31 C24 14.8853 -26.4594 5.1526 C.3 1 noname -0.0518 32 C25 13.7363 -24.3064 5.7826 C.3 1 noname -0.0518 33 C26 14.9933 -24.9273 5.1577 C.3 1 noname -0.0532 34 H1 1.7431 -21.5682 -0.6369 H 1 noname 0.2104 35 H2 3.7230 -22.8931 -0.7269 H 1 noname 0.0600 36 H3 2.7830 -24.6100 -2.2248 H 1 noname 0.0293 37 H4 1.6400 -25.1180 -0.9648 H 1 noname 0.0293 38 H5 2.7230 -22.4641 1.4870 H 1 noname 0.0293 39 H6 1.6050 -23.8270 1.2700 H 1 noname 0.0293 40 H7 4.6869 -25.2860 -0.8108 H 1 noname 0.0283 41 H8 3.5689 -26.6409 -1.0488 H 1 noname 0.0283 42 H9 4.6529 -23.9960 1.4041 H 1 noname 0.0283 43 H10 3.5179 -24.4930 2.6761 H 1 noname 0.0283 44 H11 2.5469 -26.1969 1.1861 H 1 noname 0.0468 45 H12 5.2169 -26.2099 2.0542 H 1 noname 0.1299 46 H13 6.1547 -30.8497 2.0003 H 1 noname 0.0848 47 H14 2.5017 -31.3506 -0.4845 H 1 noname 0.1312 48 H15 7.7227 -30.0966 3.1464 H 1 noname 0.0645 49 H16 1.9417 -28.8746 -1.6215 H 1 noname 0.0433 50 H17 0.9507 -29.0626 -0.1545 H 1 noname 0.0433 51 H18 7.8126 -25.3146 3.6894 H 1 noname 0.0842 52 H19 9.4936 -29.0926 4.3854 H 1 noname 0.0627 53 H20 0.0746 -31.2155 -1.0184 H 1 noname 0.0279 54 H21 1.0707 -31.0385 -2.4804 H 1 noname 0.0279 55 H22 -0.1353 -28.9425 -3.0513 H 1 noname 0.0264 56 H23 -1.1283 -29.1135 -1.5874 H 1 noname 0.0264 57 H24 9.7735 -25.4155 5.0105 H 1 noname 0.0479 58 H25 9.9635 -26.9275 5.9175 H 1 noname 0.0479 59 H26 -2.0123 -31.2764 -2.4433 H 1 noname 0.0230 60 H27 -1.0263 -31.0904 -3.9143 H 1 noname 0.0230 61 H28 -2.3413 -29.9434 -3.5733 H 1 noname 0.0230 62 H29 11.2944 -27.7494 4.1305 H 1 noname 0.1228 63 H30 12.2744 -26.6554 6.0416 H 1 noname 0.0464 64 H31 13.7093 -26.5834 3.3477 H 1 noname 0.0282 65 H32 13.5584 -27.9894 4.4207 H 1 noname 0.0282 66 H33 12.5233 -24.3874 3.9977 H 1 noname 0.0282 67 H34 11.6064 -24.3224 5.5167 H 1 noname 0.0282 68 H35 14.8323 -26.8233 6.1797 H 1 noname 0.0267 69 H36 15.7672 -26.8813 4.6717 H 1 noname 0.0267 70 H37 13.6593 -24.6153 6.8257 H 1 noname 0.0267 71 H38 13.8133 -23.2193 5.7407 H 1 noname 0.0267 72 H39 15.1062 -24.5673 4.1348 H 1 noname 0.0266 73 H40 15.8682 -24.6303 5.7367 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 34 1 3 2 3 1 4 2 4 1 5 2 35 1 6 3 5 1 7 3 36 1 8 3 37 1 9 4 6 1 10 4 38 1 11 4 39 1 12 5 7 1 13 5 40 1 14 5 41 1 15 6 7 1 16 6 42 1 17 6 43 1 18 7 8 1 19 7 44 1 20 8 9 1 21 8 45 1 22 9 10 2 23 9 11 1 24 10 12 1 25 11 13 1 26 11 14 2 27 12 15 2 28 12 16 1 29 13 17 2 30 13 18 1 31 14 15 1 32 14 46 1 33 16 19 1 34 16 47 1 35 17 20 1 36 18 21 2 37 18 48 1 38 19 22 1 39 19 49 1 40 19 50 1 41 20 23 2 42 20 51 1 43 21 23 1 44 21 52 1 45 22 24 1 46 22 53 1 47 22 54 1 48 23 25 1 49 24 26 1 50 24 55 1 51 24 56 1 52 25 27 1 53 25 57 1 54 25 58 1 55 26 59 1 56 26 60 1 57 26 61 1 58 27 28 1 59 27 62 1 60 28 29 1 61 28 30 1 62 28 63 1 63 29 31 1 64 29 64 1 65 29 65 1 66 30 32 1 67 30 66 1 68 30 67 1 69 31 33 1 70 31 68 1 71 31 69 1 72 32 33 1 73 32 70 1 74 32 71 1 75 33 72 1 76 33 73 1 @SUBSTRUCTURE 1 noname 1