@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4029 68 73 1 SMALL USER_CHARGES @ATOM 1 S1 2.1914 0.0000 1.4898 S.3 1 noname -0.0499 2 S2 2.6063 0.5600 3.4388 S.3 1 noname -0.0499 3 C1 0.5644 0.5480 1.2309 C.2 1 noname -0.0126 4 C2 3.4032 2.0950 3.3009 C.2 1 noname -0.0126 5 N1 -0.5355 -0.1028 1.6579 N.3 1 noname 0.0001 6 C3 0.1814 1.6970 0.5340 C.2 1 noname 0.0447 7 N2 4.6741 2.2621 2.8809 N.3 1 noname 0.0001 8 C4 2.8422 3.3451 3.5769 C.2 1 noname 0.0447 9 C5 -1.6215 0.5891 1.2680 C.2 1 noname -0.0526 10 C6 -0.5416 -1.3168 2.3900 C.3 1 noname -0.0532 11 C7 -1.2115 1.7151 0.5620 C.2 1 noname 0.0092 12 C8 1.0273 2.6370 -0.0659 C.2 1 noname 0.1032 13 C9 4.9581 3.5761 2.8840 C.2 1 noname -0.0526 14 C10 5.5531 1.2112 2.5110 C.3 1 noname -0.0532 15 C11 3.8371 4.2821 3.3080 C.2 1 noname 0.0092 16 C12 1.5392 3.6041 4.0219 C.2 1 noname 0.1032 17 C13 -2.9875 0.3302 1.4740 C.2 1 noname -0.0275 18 C14 -2.1506 2.6301 0.0451 C.2 1 noname 0.0100 19 O1 0.5283 3.5620 -0.7498 O.2 1 noname -0.2735 20 N3 2.3672 2.5551 0.0931 N.3 1 noname -0.1375 21 C15 6.1430 4.2512 2.5441 C.2 1 noname -0.0275 22 C16 3.8600 5.6871 3.4080 C.2 1 noname 0.0100 23 O2 1.1441 4.7911 4.1030 O.2 1 noname -0.2735 24 N4 0.7151 2.5872 4.3610 N.3 1 noname -0.1375 25 C17 -3.9366 1.2342 0.9591 C.2 1 noname -0.0081 26 C18 -3.5266 2.3852 0.2461 C.2 1 noname 0.0024 27 C19 3.2091 3.4221 -0.4907 C.2 1 noname -0.0222 28 C20 6.1799 5.6542 2.6381 C.2 1 noname -0.0081 29 C21 5.0440 6.3771 3.0681 C.2 1 noname 0.0024 30 C22 -0.5508 2.7962 4.7550 C.2 1 noname -0.0222 31 C23 -4.4117 3.2112 -0.2257 C.1 1 noname 0.0607 32 C24 4.0371 2.9862 -1.5406 C.2 1 noname -0.0361 33 C25 3.2180 4.7691 -0.0927 C.2 1 noname -0.0361 34 C26 5.0899 7.6732 3.1502 C.1 1 noname 0.0607 35 C27 -0.9298 2.5263 6.0840 C.2 1 noname -0.0361 36 C28 -1.4798 3.3333 3.8481 C.2 1 noname -0.0361 37 N5 -5.1937 3.9393 -0.6416 N.1 1 noname -0.1840 38 C29 4.8800 3.9052 -2.1856 C.2 1 noname -0.0544 39 C30 4.0629 5.6852 -0.7366 C.2 1 noname -0.0544 40 N6 5.1328 8.8172 3.2222 N.1 1 noname -0.1840 41 C31 -2.2459 2.7924 6.4961 C.2 1 noname -0.0544 42 C32 -2.7939 3.5973 4.2621 C.2 1 noname -0.0544 43 C33 4.8959 5.2512 -1.7815 C.2 1 noname -0.0620 44 C34 -3.1769 3.3224 5.5852 C.2 1 noname -0.0620 45 H1 -1.0836 -2.0767 1.8271 H 1 noname 0.0436 46 H2 -1.0336 -1.1547 3.3490 H 1 noname 0.0436 47 H3 0.4732 -1.6677 2.5681 H 1 noname 0.0436 48 H4 5.1460 0.6803 1.6531 H 1 noname 0.0436 49 H5 5.6730 0.5243 3.3470 H 1 noname 0.0436 50 H6 6.5330 1.6052 2.2440 H 1 noname 0.0436 51 H7 -3.2866 -0.4996 1.9891 H 1 noname 0.0643 52 H8 -1.8327 3.4591 -0.4637 H 1 noname 0.0643 53 H9 2.7371 1.8511 0.6432 H 1 noname 0.1374 54 H10 6.9659 3.7352 2.2331 H 1 noname 0.0643 55 H11 3.0280 6.1932 3.7231 H 1 noname 0.0643 56 H12 1.0511 1.6802 4.3460 H 1 noname 0.1374 57 H13 -4.9276 1.0393 1.1111 H 1 noname 0.0637 58 H14 7.0449 6.1343 2.3882 H 1 noname 0.0637 59 H15 4.0130 2.0123 -1.8486 H 1 noname 0.0639 60 H16 2.5990 5.0882 0.6553 H 1 noname 0.0639 61 H17 -0.2499 2.1584 6.7521 H 1 noname 0.0639 62 H18 -1.1949 3.5503 2.8912 H 1 noname 0.0639 63 H19 5.4829 3.5923 -2.9475 H 1 noname 0.0623 64 H20 4.0689 6.6622 -0.4425 H 1 noname 0.0623 65 H21 -2.5259 2.5975 7.4581 H 1 noname 0.0623 66 H22 -3.4649 3.9854 3.5992 H 1 noname 0.0623 67 H23 5.5139 5.9152 -2.2455 H 1 noname 0.0622 68 H24 -4.1339 3.5085 5.8842 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 45 1 19 10 46 1 20 10 47 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 48 1 27 14 49 1 28 14 50 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 51 1 34 18 26 2 35 18 52 1 36 20 27 1 37 20 53 1 38 21 28 2 39 21 54 1 40 22 29 2 41 22 55 1 42 24 30 1 43 24 56 1 44 25 26 1 45 25 57 1 46 26 31 1 47 27 32 2 48 27 33 1 49 28 29 1 50 28 58 1 51 29 34 1 52 30 35 2 53 30 36 1 54 31 37 3 55 32 38 1 56 32 59 1 57 33 39 2 58 33 60 1 59 34 40 3 60 35 41 1 61 35 61 1 62 36 42 2 63 36 62 1 64 38 43 2 65 38 63 1 66 39 43 1 67 39 64 1 68 41 44 2 69 41 65 1 70 42 44 1 71 42 66 1 72 43 67 1 73 44 68 1 @SUBSTRUCTURE 1 noname 1