@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442682 49 52 1 SMALL USER_CHARGES @ATOM 1 N1 34.7618 -26.5343 -0.4427 N.2 1 noname -0.2395 2 C1 33.7258 -26.7602 0.4062 C.2 1 noname 0.0624 3 C2 35.7857 -27.4142 -0.5266 C.2 1 noname 0.0144 4 N2 32.7087 -25.8752 0.4833 N.3 1 noname -0.1011 5 C3 33.7117 -27.9182 1.2083 C.2 1 noname -0.0224 6 N3 35.7916 -28.5271 0.2303 N.3 1 noname -0.0883 7 C4 36.9436 -27.3912 -1.3015 C.2 1 noname 0.0582 8 C5 32.6577 -24.7082 -0.3246 C.3 1 noname 0.0137 9 C6 34.7896 -28.8141 1.0973 C.2 1 noname -0.0462 10 N4 36.8575 -29.2261 0.0064 N.2 1 noname -0.3036 11 C7 37.3875 -26.4152 -2.2385 C.2 1 noname -0.0390 12 C8 37.5855 -28.5711 -0.9175 C.2 1 noname 0.0437 13 C9 31.4137 -23.8802 0.0134 C.3 1 noname 0.0054 14 C10 36.5465 -25.3582 -2.6614 C.2 1 noname -0.0429 15 C11 38.6964 -26.4651 -2.7754 C.2 1 noname -0.0661 16 N5 31.3797 -22.6842 -0.8294 N.3 1 noname -0.3291 17 C12 36.9904 -24.3812 -3.5713 C.2 1 noname -0.0269 18 C13 39.1484 -25.4951 -3.6853 C.2 1 noname -0.0573 19 N6 36.1594 -23.3731 -3.9413 N.3 1 noname -0.1347 20 C14 38.2984 -24.4511 -4.0803 C.2 1 noname -0.0563 21 C15 34.9774 -23.6281 -4.7012 C.3 1 noname 0.0031 22 C16 36.4024 -22.0281 -3.5292 C.3 1 noname 0.0031 23 C17 33.7464 -23.1770 -3.8991 C.3 1 noname -0.0400 24 C18 35.2133 -21.5321 -2.6892 C.3 1 noname -0.0400 25 C19 33.9004 -21.7100 -3.4691 C.3 1 noname -0.0508 26 H1 31.9857 -26.0462 1.1063 H 1 noname 0.1296 27 H2 32.9427 -28.1051 1.8513 H 1 noname 0.0670 28 H3 32.6166 -24.9982 -1.3755 H 1 noname 0.0445 29 H4 33.5476 -24.0992 -0.1536 H 1 noname 0.0445 30 H5 34.8166 -29.6640 1.6614 H 1 noname 0.0815 31 H6 38.4794 -28.9030 -1.2795 H 1 noname 0.0864 32 H7 30.5167 -24.4732 -0.1675 H 1 noname 0.0438 33 H8 31.4457 -23.5802 1.0614 H 1 noname 0.0438 34 H9 35.5925 -25.2831 -2.3134 H 1 noname 0.0645 35 H10 39.3434 -27.2061 -2.5013 H 1 noname 0.0629 36 H11 30.5676 -22.1372 -0.5354 H 1 noname 0.1184 37 H12 32.2076 -22.1332 -0.5954 H 1 noname 0.1184 38 H13 40.0973 -25.5481 -4.0573 H 1 noname 0.0623 39 H14 38.6313 -23.7461 -4.7392 H 1 noname 0.0639 40 H15 34.8714 -24.6870 -4.9461 H 1 noname 0.0434 41 H16 35.0254 -23.0610 -5.6321 H 1 noname 0.0434 42 H17 37.3123 -21.9431 -2.9312 H 1 noname 0.0434 43 H18 36.5063 -21.3971 -4.4122 H 1 noname 0.0434 44 H19 32.8514 -23.2850 -4.5131 H 1 noname 0.0280 45 H20 33.6474 -23.8030 -3.0131 H 1 noname 0.0280 46 H21 35.1623 -22.1070 -1.7632 H 1 noname 0.0280 47 H22 35.3533 -20.4781 -2.4482 H 1 noname 0.0280 48 H23 33.9143 -21.0720 -4.3530 H 1 noname 0.0267 49 H24 33.0593 -21.4270 -2.8360 H 1 noname 0.0267 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 26 1 9 5 9 2 10 5 27 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 1 16 8 28 1 17 8 29 1 18 9 30 1 19 10 12 2 20 11 14 2 21 11 15 1 22 12 31 1 23 13 16 1 24 13 32 1 25 13 33 1 26 14 17 1 27 14 34 1 28 15 18 2 29 15 35 1 30 16 36 1 31 16 37 1 32 17 19 1 33 17 20 2 34 18 20 1 35 18 38 1 36 19 21 1 37 19 22 1 38 20 39 1 39 21 23 1 40 21 40 1 41 21 41 1 42 22 24 1 43 22 42 1 44 22 43 1 45 23 25 1 46 23 44 1 47 23 45 1 48 24 25 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 @SUBSTRUCTURE 1 noname 1