@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4018 72 77 1 SMALL USER_CHARGES @ATOM 1 S1 2.1369 0.0889 1.5133 S.3 1 noname -0.0515 2 S2 2.3198 -1.5909 0.3174 S.3 1 noname -0.0515 3 C1 0.4909 0.5440 1.2183 C.2 1 noname -0.0211 4 C2 2.9858 -0.9708 -1.1595 C.2 1 noname -0.0211 5 N1 -0.5361 -0.0459 1.8524 N.3 1 noname -0.0043 6 C3 0.0228 1.5100 0.3134 C.2 1 noname 0.0368 7 N2 4.2177 -0.4418 -1.2124 N.3 1 noname -0.0043 8 C4 2.3707 -0.9268 -2.4204 C.2 1 noname 0.0368 9 C5 -1.6701 0.4951 1.3875 C.2 1 noname -0.0627 10 C6 -0.4442 -1.0728 2.8364 C.3 1 noname -0.0537 11 C7 -1.3841 1.4670 0.4174 C.2 1 noname -0.0059 12 C8 0.8607 2.3160 -0.5034 C.2 1 noname 0.1022 13 C9 4.4406 -0.0447 -2.4764 C.2 1 noname -0.0627 14 C10 5.0986 -0.3467 -0.0964 C.3 1 noname -0.0537 15 C11 3.3156 -0.3147 -3.2714 C.2 1 noname -0.0059 16 C12 1.0647 -1.4167 -2.6914 C.2 1 noname 0.1022 17 C13 -2.9852 0.1701 1.7585 C.2 1 noname -0.0466 18 C14 -2.4601 2.1431 -0.2234 C.2 1 noname -0.0288 19 O1 0.3657 3.1730 -1.2654 O.2 1 noname -0.2736 20 N3 2.2187 2.2061 -0.4614 N.3 1 noname -0.1375 21 C15 5.5915 0.5702 -2.9973 C.2 1 noname -0.0466 22 C16 3.3366 0.0482 -4.6493 C.2 1 noname -0.0288 23 O2 0.5687 -1.3047 -3.8323 O.2 1 noname -0.2736 24 N4 0.3157 -2.0097 -1.7183 N.3 1 noname -0.1375 25 C17 -4.0462 0.8402 1.1336 C.2 1 noname -0.0516 26 C18 -3.7831 1.8101 0.1526 C.2 1 noname -0.0553 27 C19 -2.3021 3.1661 -1.2713 C.3 1 noname 0.0039 28 C20 3.1216 2.9141 -1.1933 C.2 1 noname -0.0222 29 C21 5.6145 0.9242 -4.3533 C.2 1 noname -0.0516 30 C22 4.4986 0.6663 -5.1652 C.2 1 noname -0.0553 31 C23 2.2236 -0.1626 -5.5902 C.3 1 noname 0.0039 32 C24 -0.9223 -2.5626 -1.8362 C.2 1 noname -0.0222 33 C25 4.3305 3.2742 -0.5673 C.2 1 noname -0.0361 34 C26 2.9326 3.2432 -2.5542 C.2 1 noname -0.0361 35 C27 -1.7583 -2.5116 -0.7042 C.2 1 noname -0.0361 36 C28 -1.3853 -3.2306 -2.9932 C.2 1 noname -0.0361 37 C29 5.3215 3.9752 -1.2762 C.2 1 noname -0.0544 38 C30 3.9205 3.9452 -3.2642 C.2 1 noname -0.0544 39 C31 -3.0403 -3.0845 -0.7281 C.2 1 noname -0.0544 40 C32 -2.6663 -3.8065 -3.0211 C.2 1 noname -0.0544 41 C33 5.1154 4.3143 -2.6231 C.2 1 noname -0.0620 42 C34 -3.4953 -3.7314 -1.8891 C.2 1 noname -0.0620 43 H1 -0.9772 -1.9597 2.4915 H 1 noname 0.0436 44 H2 -0.8972 -0.7258 3.7665 H 1 noname 0.0436 45 H3 0.5927 -1.3447 3.0345 H 1 noname 0.0436 46 H4 5.2496 -1.3377 0.3345 H 1 noname 0.0436 47 H5 4.6636 0.3072 0.6595 H 1 noname 0.0436 48 H6 6.0706 0.0562 -0.3783 H 1 noname 0.0436 49 H7 -3.1682 -0.5437 2.4646 H 1 noname 0.0642 50 H8 2.5916 1.5871 0.1775 H 1 noname 0.1374 51 H9 6.3975 0.7692 -2.4063 H 1 noname 0.0642 52 H10 0.6896 -2.0206 -0.8303 H 1 noname 0.1374 53 H11 -5.0093 0.6193 1.3876 H 1 noname 0.0623 54 H12 -4.5722 2.2811 -0.2942 H 1 noname 0.0625 55 H13 -1.7662 2.7402 -2.1202 H 1 noname 0.0280 56 H14 -3.2672 3.5282 -1.6333 H 1 noname 0.0280 57 H15 -1.7572 4.0202 -0.8683 H 1 noname 0.0280 58 H16 6.4394 1.3752 -4.7482 H 1 noname 0.0623 59 H17 4.5365 0.9393 -6.1482 H 1 noname 0.0625 60 H18 2.4655 0.2014 -6.5912 H 1 noname 0.0280 61 H19 2.0066 -1.2275 -5.6681 H 1 noname 0.0280 62 H20 1.3435 0.3803 -5.2442 H 1 noname 0.0280 63 H21 4.4925 3.0263 0.4087 H 1 noname 0.0639 64 H22 2.0785 2.9622 -3.0372 H 1 noname 0.0639 65 H23 -1.4323 -2.0555 0.1467 H 1 noname 0.0639 66 H24 -0.7883 -3.3115 -3.8161 H 1 noname 0.0639 67 H25 6.1914 4.2363 -0.8121 H 1 noname 0.0623 68 H26 3.7754 4.1773 -4.2471 H 1 noname 0.0623 69 H27 -3.6383 -3.0345 0.0968 H 1 noname 0.0623 70 H28 -2.9923 -4.2844 -3.8610 H 1 noname 0.0623 71 H29 5.8354 4.8203 -3.1390 H 1 noname 0.0622 72 H30 -4.4243 -4.1524 -1.9080 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 43 1 19 10 44 1 20 10 45 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 46 1 27 14 47 1 28 14 48 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 49 1 34 18 26 2 35 18 27 1 36 20 28 1 37 20 50 1 38 21 29 2 39 21 51 1 40 22 30 2 41 22 31 1 42 24 32 1 43 24 52 1 44 25 26 1 45 25 53 1 46 26 54 1 47 27 55 1 48 27 56 1 49 27 57 1 50 28 33 2 51 28 34 1 52 29 30 1 53 29 58 1 54 30 59 1 55 31 60 1 56 31 61 1 57 31 62 1 58 32 35 2 59 32 36 1 60 33 37 1 61 33 63 1 62 34 38 2 63 34 64 1 64 35 39 1 65 35 65 1 66 36 40 2 67 36 66 1 68 37 41 2 69 37 67 1 70 38 41 1 71 38 68 1 72 39 42 2 73 39 69 1 74 40 42 1 75 40 70 1 76 41 71 1 77 42 72 1 @SUBSTRUCTURE 1 noname 1