@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4019 74 79 1 SMALL USER_CHARGES @ATOM 1 S1 2.1297 0.0000 1.5970 S.3 1 noname -0.0526 2 S2 2.4287 -1.6159 0.3410 S.3 1 noname -0.0526 3 C1 0.4997 0.4580 1.2240 C.2 1 noname -0.0253 4 C2 3.0956 -0.8369 -1.0568 C.2 1 noname -0.0253 5 N1 -0.5662 -0.2329 1.6681 N.3 1 noname -0.0065 6 C3 0.0877 1.5440 0.4381 C.2 1 noname 0.0474 7 N2 4.3845 -0.4638 -1.1167 N.3 1 noname -0.0065 8 C4 2.4165 -0.4648 -2.2257 C.2 1 noname 0.0474 9 C5 -1.6723 0.3711 1.2091 C.2 1 noname -0.0530 10 C6 -0.5353 -1.4048 2.4771 C.3 1 noname -0.0541 11 C7 -1.3163 1.4800 0.4331 C.2 1 noname 0.0227 12 C8 0.9476 2.4640 -0.2168 C.2 1 noname 0.1045 13 C9 4.5845 0.1481 -2.2957 C.2 1 noname -0.0530 14 C10 5.3305 -0.6927 -0.0767 C.3 1 noname -0.0541 15 C11 3.3835 0.1811 -3.0167 C.2 1 noname 0.0227 16 C12 1.0415 -0.6988 -2.4877 C.2 1 noname 0.1045 17 C13 -3.0123 0.0052 1.4091 C.2 1 noname -0.0465 18 C14 -2.3263 2.2511 -0.1937 C.2 1 noname 0.0291 19 O1 0.4676 3.4261 -0.8547 O.2 1 noname -0.2733 20 N3 2.3015 2.3211 -0.1607 N.3 1 noname -0.1374 21 C15 5.7654 0.7182 -2.8026 C.2 1 noname -0.0465 22 C16 3.3374 0.8162 -4.2836 C.2 1 noname 0.0291 23 O2 0.5305 -0.3197 -3.5636 O.2 1 noname -0.2733 24 N4 0.2615 -1.3577 -1.5846 N.3 1 noname -0.1374 25 C17 -4.0183 0.7782 0.8072 C.2 1 noname -0.0388 26 O3 -2.0104 3.3211 -0.9737 O.3 1 noname -0.2719 27 C18 -3.6763 1.8891 0.0132 C.2 1 noname -0.0162 28 C19 3.2465 3.0881 -0.7686 C.2 1 noname -0.0222 29 C20 5.7283 1.3412 -4.0586 C.2 1 noname -0.0388 30 O4 2.1674 0.8852 -4.9816 O.3 1 noname -0.2719 31 C21 4.5283 1.3902 -4.7896 C.2 1 noname -0.0162 32 C22 -1.0655 -1.6417 -1.6836 C.2 1 noname -0.0222 33 C23 -2.6974 3.5832 -2.1996 C.3 1 noname 0.0423 34 C24 3.0754 3.6942 -2.0336 C.2 1 noname -0.0361 35 C25 4.4884 3.2162 -0.1166 C.2 1 noname -0.0361 36 C26 2.0053 1.6392 -6.1855 C.3 1 noname 0.0423 37 C27 -1.5135 -2.8386 -1.0925 C.2 1 noname -0.0361 38 C28 -2.0115 -0.7766 -2.2775 C.2 1 noname -0.0361 39 C29 4.1143 4.4392 -2.6155 C.2 1 noname -0.0544 40 C30 5.5304 3.9592 -0.6985 C.2 1 noname -0.0544 41 C31 -2.8766 -3.1806 -1.1124 C.2 1 noname -0.0544 42 C32 -3.3746 -1.1176 -2.3004 C.2 1 noname -0.0544 43 C33 5.3423 4.5743 -1.9475 C.2 1 noname -0.0620 44 C34 -3.8076 -2.3205 -1.7204 C.2 1 noname -0.0620 45 H1 -1.0153 -2.2277 1.9451 H 1 noname 0.0436 46 H2 -1.0733 -1.2207 3.4081 H 1 noname 0.0436 47 H3 0.4876 -1.6957 2.7192 H 1 noname 0.0436 48 H4 5.4134 -1.7647 0.1113 H 1 noname 0.0436 49 H5 4.9964 -0.1977 0.8363 H 1 noname 0.0436 50 H6 6.3174 -0.3097 -0.3346 H 1 noname 0.0436 51 H7 -3.2533 -0.8077 1.9762 H 1 noname 0.0642 52 H8 2.6385 1.6021 0.3872 H 1 noname 0.1374 53 H9 6.6333 0.6922 -2.2686 H 1 noname 0.0642 54 H10 0.7024 -1.6957 -0.7956 H 1 noname 0.1374 55 H11 -4.9994 0.5303 0.9413 H 1 noname 0.0624 56 H12 -4.4223 2.4382 -0.4126 H 1 noname 0.0650 57 H13 6.5743 1.7663 -4.4405 H 1 noname 0.0624 58 H14 4.5273 1.8543 -5.6965 H 1 noname 0.0650 59 H15 -2.2055 4.4152 -2.7046 H 1 noname 0.0535 60 H16 -2.6574 2.7053 -2.8465 H 1 noname 0.0535 61 H17 -3.7364 3.8552 -2.0116 H 1 noname 0.0535 62 H18 2.1984 3.5842 -2.5435 H 1 noname 0.0639 63 H19 4.6393 2.7662 0.7874 H 1 noname 0.0639 64 H20 0.9673 1.5653 -6.5084 H 1 noname 0.0535 65 H21 2.2463 2.6882 -6.0094 H 1 noname 0.0535 66 H22 2.6483 1.2393 -6.9715 H 1 noname 0.0535 67 H23 -0.8476 -3.4675 -0.6425 H 1 noname 0.0639 68 H24 -1.7146 0.1123 -2.6804 H 1 noname 0.0639 69 H25 3.9793 4.8743 -3.5295 H 1 noname 0.0623 70 H26 6.4243 4.0483 -0.2165 H 1 noname 0.0623 71 H27 -3.1916 -4.0505 -0.6834 H 1 noname 0.0623 72 H28 -4.0506 -0.4855 -2.7294 H 1 noname 0.0623 73 H29 6.0972 5.1133 -2.3704 H 1 noname 0.0622 74 H30 -4.7976 -2.5675 -1.7343 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 1 35 18 27 2 36 20 28 1 37 20 52 1 38 21 29 2 39 21 53 1 40 22 30 1 41 22 31 2 42 24 32 1 43 24 54 1 44 25 27 1 45 25 55 1 46 26 33 1 47 27 56 1 48 28 34 2 49 28 35 1 50 29 31 1 51 29 57 1 52 30 36 1 53 31 58 1 54 32 37 2 55 32 38 1 56 33 59 1 57 33 60 1 58 33 61 1 59 34 39 1 60 34 62 1 61 35 40 2 62 35 63 1 63 36 64 1 64 36 65 1 65 36 66 1 66 37 41 1 67 37 67 1 68 38 42 2 69 38 68 1 70 39 43 2 71 39 69 1 72 40 43 1 73 40 70 1 74 41 44 2 75 41 71 1 76 42 44 1 77 42 72 1 78 43 73 1 79 44 74 1 @SUBSTRUCTURE 1 noname 1