@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447382 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 26.7732 -24.0020 -1.3181 O.2 1 noname -0.2792 2 C1 27.8122 -24.7010 -1.3301 C.2 1 noname 0.0923 3 N1 28.0122 -25.6400 -0.3440 N.3 1 noname -0.1233 4 C2 28.6842 -24.5269 -2.3831 C.2 1 noname 0.0382 5 C3 29.1552 -26.3810 -0.2749 C.2 1 noname 0.0249 6 C4 26.9921 -25.9100 0.6250 C.3 1 noname 0.0135 7 C5 28.9752 -23.3308 -2.9060 C.2 1 noname -0.0288 8 C6 29.1261 -27.7631 -0.5519 C.2 1 noname 0.0521 9 C7 30.3762 -25.7609 0.0611 C.2 1 noname 0.0178 10 C8 26.1180 -27.0820 0.1511 C.3 1 noname -0.0153 11 C9 29.8692 -23.2127 -4.0291 C.3 1 noname 0.0168 12 O2 27.9650 -28.4140 -0.8369 O.3 1 noname -0.2645 13 C10 30.3211 -28.5030 -0.5519 C.2 1 noname 0.0347 14 C11 31.5762 -26.5019 0.0871 C.2 1 noname -0.0129 15 C12 26.8920 -28.4111 0.1131 C.3 1 noname 0.0547 16 N2 31.0933 -24.0217 -3.8480 N.3 1 noname -0.2996 17 C13 31.5422 -27.8809 -0.2358 C.2 1 noname 0.0543 18 C14 32.8303 -25.9479 0.4222 C.2 1 noname 0.0441 19 C15 32.0033 -23.4787 -2.8279 C.3 1 noname -0.0014 20 C16 31.9083 -24.0517 -5.0670 C.3 1 noname -0.0014 21 N3 32.6832 -28.6099 -0.2328 N.2 1 noname -0.2503 22 N4 33.9313 -26.7439 0.4032 N.2 1 noname -0.2407 23 N5 32.9342 -24.6378 0.7722 N.3 1 noname 0.0056 24 C17 33.3643 -24.1127 -3.1389 C.3 1 noname -0.0392 25 C18 33.2563 -24.5937 -4.5890 C.3 1 noname -0.0392 26 C19 33.8752 -28.0559 0.0782 C.2 1 noname 0.0480 27 C20 34.0863 -24.0397 1.1523 C.2 1 noname -0.0259 28 C21 34.9283 -23.4446 0.1932 C.2 1 noname -0.0384 29 C22 34.4343 -23.9866 2.5154 C.2 1 noname -0.0631 30 C23 36.1223 -22.8076 0.5893 C.2 1 noname -0.0250 31 C24 35.6223 -23.3526 2.9155 C.2 1 noname -0.0573 32 C25 36.9003 -22.2635 -0.3006 C.1 1 noname -0.0565 33 C26 36.4653 -22.7645 1.9564 C.2 1 noname -0.0628 34 C27 37.6143 -21.7644 -1.1186 C.1 1 noname -0.0934 35 H1 29.1262 -25.3279 -2.7631 H 1 noname 0.0672 36 H2 27.4311 -26.1560 1.5952 H 1 noname 0.0440 37 H3 26.3490 -25.0399 0.7721 H 1 noname 0.0440 38 H4 28.5451 -22.5107 -2.5500 H 1 noname 0.0591 39 H5 30.3832 -24.7629 0.2771 H 1 noname 0.0648 40 H6 25.7259 -26.8650 -0.8429 H 1 noname 0.0303 41 H7 25.2799 -27.1900 0.8401 H 1 noname 0.0303 42 H8 30.1312 -22.1636 -4.1750 H 1 noname 0.0475 43 H9 29.3411 -23.5637 -4.9181 H 1 noname 0.0475 44 H10 30.2991 -29.4991 -0.7708 H 1 noname 0.0673 45 H11 27.2690 -28.6450 1.1112 H 1 noname 0.0572 46 H12 26.1919 -29.1951 -0.1768 H 1 noname 0.0572 47 H13 31.6702 -23.7447 -1.8248 H 1 noname 0.0430 48 H14 32.0812 -22.3936 -2.9189 H 1 noname 0.0430 49 H15 31.4682 -24.7067 -5.8201 H 1 noname 0.0430 50 H16 32.0382 -23.0456 -5.4720 H 1 noname 0.0430 51 H17 32.1282 -24.0997 0.7762 H 1 noname 0.1357 52 H18 34.1593 -23.3736 -3.0379 H 1 noname 0.0280 53 H19 33.5493 -24.9597 -2.4768 H 1 noname 0.0280 54 H20 34.0733 -24.2066 -5.1990 H 1 noname 0.0280 55 H21 33.2483 -25.6837 -4.6170 H 1 noname 0.0280 56 H22 34.7242 -28.6219 0.0742 H 1 noname 0.1062 57 H23 34.6643 -23.4816 -0.7917 H 1 noname 0.0652 58 H24 33.8252 -24.4106 3.2165 H 1 noname 0.0639 59 H25 35.8732 -23.3185 3.9036 H 1 noname 0.0623 60 H26 37.3263 -22.3084 2.2655 H 1 noname 0.0635 61 H27 38.1653 -21.3794 -1.7496 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 35 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 36 1 12 6 37 1 13 7 11 1 14 7 38 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 39 1 19 10 15 1 20 10 40 1 21 10 41 1 22 11 16 1 23 11 42 1 24 11 43 1 25 12 15 1 26 13 17 1 27 13 44 1 28 14 18 2 29 14 17 1 30 15 45 1 31 15 46 1 32 16 19 1 33 16 20 1 34 17 21 2 35 18 22 1 36 18 23 1 37 19 24 1 38 19 47 1 39 19 48 1 40 20 25 1 41 20 49 1 42 20 50 1 43 21 26 1 44 22 26 2 45 23 27 1 46 23 51 1 47 24 25 1 48 24 52 1 49 24 53 1 50 25 54 1 51 25 55 1 52 26 56 1 53 27 28 2 54 27 29 1 55 28 30 1 56 28 57 1 57 29 31 2 58 29 58 1 59 30 32 1 60 30 33 2 61 31 33 1 62 31 59 1 63 32 34 3 64 33 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1