@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4068 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 4.4694 6.3507 -3.0377 S.3 1 noname -0.2119 2 C1 3.1914 5.4208 -2.3277 C.2 1 noname 0.0361 3 C2 5.5824 5.1618 -2.4487 C.2 1 noname 0.0149 4 C3 3.6023 4.2599 -1.6737 C.2 1 noname -0.0041 5 C4 4.9843 4.1209 -1.7507 C.2 1 noname -0.0132 6 C5 2.7353 3.3540 -1.0167 C.2 1 noname 0.0494 7 C6 2.7773 1.9480 -1.2586 C.2 1 noname 0.1076 8 C7 1.7983 3.8350 -0.0887 C.2 1 noname 0.0161 9 O1 3.6002 1.4871 -2.0846 O.2 1 noname -0.2732 10 N1 1.9163 1.0901 -0.6026 N.3 1 noname -0.1019 11 C8 0.9243 2.9531 0.5762 C.2 1 noname 0.0151 12 C9 0.9963 1.5721 0.3003 C.2 1 noname 0.0591 13 C10 1.9583 -0.3247 -0.8405 C.3 1 noname 0.0012 14 C11 -0.0286 3.3831 1.5152 C.2 1 noname 0.0266 15 N2 0.1453 0.7312 0.9393 N.2 1 noname -0.2012 16 N3 -0.8396 2.4811 2.1162 N.2 1 noname -0.2281 17 C12 -0.7696 1.1563 1.8453 C.2 1 noname 0.0902 18 N4 -1.6316 0.3293 2.4843 N.3 1 noname 0.0279 19 C13 -1.7507 -1.0155 2.3244 C.2 1 noname -0.0401 20 C14 -3.0406 -1.5654 2.4504 C.2 1 noname -0.0437 21 C15 -0.6638 -1.8834 2.0804 C.2 1 noname -0.0437 22 C16 -3.2477 -2.9473 2.3035 C.2 1 noname -0.0300 23 C17 -0.8718 -3.2643 1.9275 C.2 1 noname -0.0300 24 C18 -2.1688 -3.8072 2.0335 C.2 1 noname -0.0202 25 O2 -2.4518 -5.1361 1.8956 O.3 1 noname -0.2777 26 C19 -1.4728 -6.0901 1.4737 C.3 1 noname 0.0661 27 C20 -2.1378 -7.4710 1.3867 C.3 1 noname 0.0223 28 N5 -1.2479 -8.4599 0.7348 N.3 1 noname -0.3015 29 C21 -0.2000 -8.9208 1.6738 C.3 1 noname -0.0046 30 C22 -2.0369 -9.6098 0.2338 C.3 1 noname -0.0046 31 C23 1.0098 -9.4797 0.9108 C.3 1 noname -0.0524 32 C24 -2.7209 -9.2758 -1.0990 C.3 1 noname -0.0524 33 H1 2.2134 5.7078 -2.3907 H 1 noname 0.0745 34 H2 6.5883 5.2208 -2.6017 H 1 noname 0.0739 35 H3 5.5063 3.3439 -1.3427 H 1 noname 0.0637 36 H4 1.7473 4.8360 0.1123 H 1 noname 0.0638 37 H5 0.9923 -0.6596 -1.2205 H 1 noname 0.0404 38 H6 2.1702 -0.8456 0.0954 H 1 noname 0.0404 39 H7 2.7242 -0.6066 -1.5645 H 1 noname 0.0404 40 H8 -0.1176 4.3721 1.7493 H 1 noname 0.0848 41 H9 -2.2696 0.7554 3.0773 H 1 noname 0.1373 42 H10 -3.8377 -0.9584 2.6434 H 1 noname 0.0640 43 H11 0.2861 -1.5163 2.0165 H 1 noname 0.0640 44 H12 -4.1907 -3.3282 2.3905 H 1 noname 0.0650 45 H13 -0.0729 -3.8712 1.7435 H 1 noname 0.0650 46 H14 -1.0899 -5.8180 0.4877 H 1 noname 0.0585 47 H15 -0.6519 -6.1180 2.1896 H 1 noname 0.0585 48 H16 -2.4119 -7.8069 2.3887 H 1 noname 0.0454 49 H17 -3.0518 -7.3499 0.8058 H 1 noname 0.0454 50 H18 0.1618 -8.0908 2.2778 H 1 noname 0.0427 51 H19 -0.5960 -9.6847 2.3448 H 1 noname 0.0427 52 H20 -1.3870 -10.4657 0.0529 H 1 noname 0.0427 53 H21 -2.7899 -9.9037 0.9678 H 1 noname 0.0427 54 H22 1.7977 -9.7297 1.6219 H 1 noname 0.0243 55 H23 0.7358 -10.3767 0.3579 H 1 noname 0.0243 56 H24 1.3807 -8.7257 0.2159 H 1 noname 0.0243 57 H25 -3.2129 -10.1687 -1.4829 H 1 noname 0.0243 58 H26 -3.4659 -8.4927 -0.9630 H 1 noname 0.0243 59 H27 -1.9730 -8.9417 -1.8179 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 33 1 5 3 5 2 6 3 34 1 7 4 6 1 8 4 5 1 9 5 35 1 10 6 7 1 11 6 8 2 12 7 9 2 13 7 10 1 14 8 11 1 15 8 36 1 16 10 12 1 17 10 13 1 18 11 14 1 19 11 12 2 20 12 15 1 21 13 37 1 22 13 38 1 23 13 39 1 24 14 16 2 25 14 40 1 26 15 17 2 27 16 17 1 28 17 18 1 29 18 19 1 30 18 41 1 31 19 20 2 32 19 21 1 33 20 22 1 34 20 42 1 35 21 23 2 36 21 43 1 37 22 24 2 38 22 44 1 39 23 24 1 40 23 45 1 41 24 25 1 42 25 26 1 43 26 27 1 44 26 46 1 45 26 47 1 46 27 28 1 47 27 48 1 48 27 49 1 49 28 29 1 50 28 30 1 51 29 31 1 52 29 50 1 53 29 51 1 54 30 32 1 55 30 52 1 56 30 53 1 57 31 54 1 58 31 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 32 59 1 @SUBSTRUCTURE 1 noname 1