@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4003 84 89 1 SMALL USER_CHARGES @ATOM 1 S1 2.2193 -0.1774 1.9528 S.3 1 noname -0.0620 2 S2 1.9452 -1.2433 3.7049 S.3 1 noname -0.0620 3 C1 0.6112 0.3686 1.6198 C.2 1 noname -0.0618 4 C2 2.0132 0.0276 4.8789 C.2 1 noname -0.0618 5 N1 -0.5107 -0.2743 1.9909 N.3 1 noname -0.0420 6 C3 0.2732 1.5497 0.9579 C.2 1 noname 0.0016 7 N2 2.4061 1.2877 4.6200 N.3 1 noname -0.0420 8 C4 1.6421 -0.0742 6.2200 C.2 1 noname 0.0016 9 C5 -1.5717 0.4357 1.5820 C.2 1 noname -0.0745 10 C6 -1.1177 1.5827 0.9329 C.2 1 noname -0.0234 11 C7 1.2052 2.5657 0.4419 C.3 1 noname -0.0165 12 C8 2.3070 2.0147 5.7400 C.2 1 noname -0.0745 13 C9 1.8390 1.1927 6.7640 C.2 1 noname -0.0234 14 C10 1.0721 -1.2622 6.8841 C.3 1 noname -0.0165 15 C11 -2.9438 0.1818 1.7381 C.2 1 noname -0.0426 16 C12 -2.0218 2.5268 0.4170 C.2 1 noname -0.0386 17 C13 2.0051 3.2248 1.5860 C.3 1 noname 0.0253 18 C14 2.5760 3.3738 5.9601 C.2 1 noname -0.0426 19 C15 1.6170 1.7038 8.0551 C.2 1 noname -0.0386 20 C16 -0.3229 -1.6541 6.3411 C.3 1 noname 0.0253 21 C17 -3.8599 1.1188 1.2201 C.2 1 noname -0.0511 22 C18 -3.4028 2.2828 0.5640 C.2 1 noname -0.0539 23 C19 2.7991 4.3559 1.0940 C.2 1 noname 0.0386 24 C20 2.3629 3.8959 7.2522 C.2 1 noname -0.0511 25 C21 1.8879 3.0668 8.2911 C.2 1 noname -0.0539 26 C22 -1.3649 -0.6640 6.6511 C.2 1 noname 0.0386 27 O1 3.6940 4.1599 0.2421 O.2 1 noname -0.2965 28 N3 2.5490 5.5929 1.5661 N.3 1 noname -0.0772 29 O2 -2.3140 -0.9750 7.4052 O.2 1 noname -0.2965 30 N4 -1.2770 0.5769 6.1332 N.3 1 noname -0.0772 31 C23 3.2600 6.7420 1.1322 C.3 1 noname 0.0278 32 C24 -2.1970 1.6160 6.4303 C.3 1 noname 0.0278 33 C25 2.7589 7.9330 1.8412 C.2 1 noname -0.0231 34 C26 -1.7220 2.8760 5.8293 C.2 1 noname -0.0231 35 C27 2.9409 8.0571 3.2322 C.2 1 noname -0.0339 36 C28 2.0788 8.9521 1.1472 C.2 1 noname -0.0339 37 C29 -1.6071 2.9941 4.4314 C.2 1 noname -0.0339 38 C30 -1.3631 3.9711 6.6384 C.2 1 noname -0.0339 39 C31 2.4438 9.1782 3.9183 C.2 1 noname -0.0035 40 C32 1.5798 10.0711 1.8363 C.2 1 noname -0.0035 41 C33 -1.1361 4.1831 3.8514 C.2 1 noname -0.0035 42 C34 -0.8911 5.1601 6.0584 C.2 1 noname -0.0035 43 C35 1.7518 10.1992 3.2324 C.2 1 noname -0.0025 44 C36 -0.7692 5.2832 4.6565 C.2 1 noname -0.0025 45 C37 1.2537 11.2952 3.9174 C.2 1 noname 0.0834 46 C38 -0.3052 6.4522 4.0815 C.2 1 noname 0.0834 47 O3 0.6066 12.1683 3.3595 O.2 1 noname -0.2599 48 O4 1.4506 11.4503 5.2155 O.3 1 noname -0.2192 49 O5 -0.1423 7.4733 4.7326 O.2 1 noname -0.2599 50 O6 -0.0063 6.5203 2.7956 O.3 1 noname -0.2192 51 H1 -0.5458 -1.1152 2.4720 H 1 noname 0.1533 52 H2 2.7040 1.6167 3.7590 H 1 noname 0.1533 53 H3 0.6461 3.3368 -0.0909 H 1 noname 0.0322 54 H4 1.8951 2.0938 -0.2599 H 1 noname 0.0322 55 H5 0.9910 -1.0871 7.9581 H 1 noname 0.0322 56 H6 1.7520 -2.1012 6.7321 H 1 noname 0.0322 57 H7 -3.2688 -0.6581 2.2181 H 1 noname 0.0642 58 H8 -1.6918 3.3718 -0.0519 H 1 noname 0.0629 59 H9 2.6840 2.4978 2.0301 H 1 noname 0.0364 60 H10 1.3171 3.5798 2.3550 H 1 noname 0.0364 61 H11 2.9089 3.9708 5.2021 H 1 noname 0.0642 62 H12 1.2639 1.1068 8.8041 H 1 noname 0.0629 63 H13 -0.6039 -2.6061 6.7951 H 1 noname 0.0364 64 H14 -0.2779 -1.7961 5.2601 H 1 noname 0.0364 65 H15 -4.8619 0.9558 1.3212 H 1 noname 0.0623 66 H16 -4.0769 2.9539 0.1960 H 1 noname 0.0622 67 H17 2.5489 4.8819 7.4353 H 1 noname 0.0623 68 H18 1.7358 3.4589 9.2212 H 1 noname 0.0622 69 H19 1.8439 5.7000 2.2242 H 1 noname 0.1313 70 H20 -0.5260 0.7790 5.5532 H 1 noname 0.1313 71 H21 4.3259 6.6210 1.3392 H 1 noname 0.0483 72 H22 3.1269 6.8530 0.0532 H 1 noname 0.0483 73 H23 -3.1810 1.3640 6.0293 H 1 noname 0.0483 74 H24 -2.2791 1.7200 7.5153 H 1 noname 0.0483 75 H25 3.4278 7.3251 3.7493 H 1 noname 0.0626 76 H26 1.9348 8.8771 0.1393 H 1 noname 0.0626 77 H27 -1.8631 2.2091 3.8335 H 1 noname 0.0626 78 H28 -1.4352 3.9021 7.6544 H 1 noname 0.0626 79 H29 2.5818 9.2392 4.9284 H 1 noname 0.0631 80 H30 1.0827 10.7932 1.3113 H 1 noname 0.0631 81 H31 -1.0612 4.2421 2.8355 H 1 noname 0.0631 82 H32 -0.6312 5.9382 6.6664 H 1 noname 0.0631 83 H33 1.0416 12.2633 5.5785 H 1 noname 0.2216 84 H34 0.2926 7.4113 2.5126 H 1 noname 0.2216 @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 51 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 52 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 53 1 21 11 54 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 55 1 27 14 56 1 28 15 21 2 29 15 57 1 30 16 22 2 31 16 58 1 32 17 23 1 33 17 59 1 34 17 60 1 35 18 24 2 36 18 61 1 37 19 25 2 38 19 62 1 39 20 26 1 40 20 63 1 41 20 64 1 42 21 22 1 43 21 65 1 44 22 66 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 67 1 49 25 68 1 50 26 29 2 51 26 30 1 52 28 31 1 53 28 69 1 54 30 32 1 55 30 70 1 56 31 33 1 57 31 71 1 58 31 72 1 59 32 34 1 60 32 73 1 61 32 74 1 62 33 35 2 63 33 36 1 64 34 37 2 65 34 38 1 66 35 39 1 67 35 75 1 68 36 40 2 69 36 76 1 70 37 41 1 71 37 77 1 72 38 42 2 73 38 78 1 74 39 43 2 75 39 79 1 76 40 43 1 77 40 80 1 78 41 44 2 79 41 81 1 80 42 44 1 81 42 82 1 82 43 45 1 83 44 46 1 84 45 47 2 85 45 48 1 86 46 49 2 87 46 50 1 88 48 83 1 89 50 84 1 @SUBSTRUCTURE 1 noname 1