@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448086 58 62 1 SMALL USER_CHARGES @ATOM 1 S1 9.9736 -22.7839 -4.3164 S 1 noname -0.0939 2 O1 8.9266 -23.9239 -4.6813 O.2 1 noname -0.1949 3 O2 11.2576 -23.0179 -3.4073 O.2 1 noname -0.1949 4 N1 9.0796 -21.6129 -3.5003 N.3 1 noname 0.0957 5 C1 10.4726 -21.9549 -5.7583 C.2 1 noname 0.0294 6 C2 8.5105 -21.8098 -2.2913 C.2 1 noname 0.0403 7 C3 9.7895 -22.1568 -6.9713 C.2 1 noname 0.0269 8 C4 11.5596 -21.0618 -5.7133 C.2 1 noname 0.0269 9 C5 7.7814 -20.7618 -1.7032 C.2 1 noname 0.0657 10 C6 8.6224 -23.0238 -1.5872 C.2 1 noname -0.0058 11 C7 10.1935 -21.4778 -8.1343 C.2 1 noname 0.0068 12 C8 11.9665 -20.3807 -6.8733 C.2 1 noname 0.0068 13 O3 7.6644 -19.5757 -2.3652 O.3 1 noname -0.2402 14 N2 7.2094 -20.9497 -0.4871 N.2 1 noname -0.2234 15 C9 8.0234 -23.2078 -0.3192 C.2 1 noname -0.0193 16 C10 11.2855 -20.5867 -8.0912 C.2 1 noname 0.0227 17 C11 6.9423 -18.4967 -1.7702 C.3 1 noname 0.0441 18 C12 7.3053 -22.1097 0.2048 C.2 1 noname 0.0008 19 C13 8.1434 -24.4378 0.3968 C.2 1 noname -0.0193 20 C14 11.6614 -19.9577 -9.1652 C.1 1 noname 0.0651 21 C15 8.2113 -24.4567 1.8119 C.2 1 noname 0.0163 22 C16 8.2043 -25.6777 -0.2831 C.2 1 noname -0.0101 23 N3 11.9934 -19.4026 -10.1142 N.1 1 noname -0.1836 24 C17 8.3403 -25.6667 2.5239 C.2 1 noname 0.0360 25 C18 8.3293 -26.8887 0.4169 C.2 1 noname 0.0020 26 C19 8.4222 -25.7427 3.9370 C.2 1 noname 0.1136 27 C20 8.3982 -26.8897 1.8189 C.2 1 noname 0.0479 28 O4 8.3771 -24.6846 4.6100 O.2 1 noname -0.2690 29 N4 8.5532 -26.9716 4.5550 N.3 1 noname -0.1067 30 N5 8.5202 -28.0367 2.4730 N.2 1 noname -0.2053 31 C21 8.5971 -28.1156 3.7840 C.2 1 noname -0.0199 32 C22 8.6411 -27.0576 5.9141 C.2 1 noname -0.0156 33 N6 8.7181 -29.3456 4.3111 N.3 1 noname -0.1109 34 C23 7.4731 -27.1426 6.6982 C.2 1 noname -0.0260 35 C24 9.9021 -27.0696 6.5462 C.2 1 noname -0.0260 36 C25 7.5640 -27.2375 8.0982 C.2 1 noname -0.0514 37 C26 9.9921 -27.1655 7.9452 C.2 1 noname -0.0514 38 C27 8.8230 -27.2495 8.7213 C.2 1 noname -0.0544 39 H1 8.9645 -20.7488 -3.9243 H 1 noname 0.1507 40 H2 8.9975 -22.7988 -7.0083 H 1 noname 0.0639 41 H3 12.0545 -20.9087 -4.8342 H 1 noname 0.0639 42 H4 9.1624 -23.7828 -2.0042 H 1 noname 0.0648 43 H5 9.6855 -21.6397 -9.0063 H 1 noname 0.0636 44 H6 12.7605 -19.7377 -6.8192 H 1 noname 0.0636 45 H7 6.9653 -17.6406 -2.4442 H 1 noname 0.0535 46 H8 5.9043 -18.7856 -1.5991 H 1 noname 0.0535 47 H9 7.4023 -18.2136 -0.8211 H 1 noname 0.0535 48 H10 6.8382 -22.1757 1.1099 H 1 noname 0.0846 49 H11 8.1833 -23.5797 2.3359 H 1 noname 0.0638 50 H12 8.1473 -25.7127 -1.3020 H 1 noname 0.0629 51 H13 8.3692 -27.7697 -0.0980 H 1 noname 0.0645 52 H14 8.7451 -30.1196 3.7281 H 1 noname 0.1268 53 H15 8.7791 -29.4595 5.2722 H 1 noname 0.1268 54 H16 6.5550 -27.1345 6.2512 H 1 noname 0.0639 55 H17 10.7541 -27.0095 5.9872 H 1 noname 0.0639 56 H18 6.7150 -27.2975 8.6613 H 1 noname 0.0623 57 H19 10.9071 -27.1735 8.3983 H 1 noname 0.0623 58 H20 8.8890 -27.3175 9.7374 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 39 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 40 1 13 8 12 2 14 8 41 1 15 9 13 1 16 9 14 1 17 10 15 2 18 10 42 1 19 11 16 2 20 11 43 1 21 12 16 1 22 12 44 1 23 13 17 1 24 14 18 2 25 15 19 1 26 15 18 1 27 16 20 1 28 17 45 1 29 17 46 1 30 17 47 1 31 18 48 1 32 19 21 2 33 19 22 1 34 20 23 3 35 21 24 1 36 21 49 1 37 22 25 2 38 22 50 1 39 24 26 1 40 24 27 2 41 25 27 1 42 25 51 1 43 26 28 2 44 26 29 1 45 27 30 1 46 29 31 1 47 29 32 1 48 30 31 2 49 31 33 1 50 32 34 2 51 32 35 1 52 33 52 1 53 33 53 1 54 34 36 1 55 34 54 1 56 35 37 2 57 35 55 1 58 36 38 2 59 36 56 1 60 37 38 1 61 37 57 1 62 38 58 1 @SUBSTRUCTURE 1 noname 1