@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444268 70 73 1 SMALL USER_CHARGES @ATOM 1 S1 38.2134 -16.2711 8.0220 S 1 noname -0.1151 2 O1 39.0803 -17.5940 8.1880 O.2 1 noname -0.1974 3 O2 37.5023 -15.5381 9.2420 O.2 1 noname -0.1974 4 N1 39.2213 -15.1591 7.2470 N.3 1 noname 0.0109 5 C1 36.9784 -16.5640 6.8350 C.2 1 noname 0.0183 6 C2 40.0842 -15.5870 6.2041 C.3 1 noname 0.0401 7 C3 39.1802 -13.7721 7.5511 C.3 1 noname 0.0401 8 C4 36.0574 -15.5501 6.5231 C.2 1 noname 0.0207 9 C5 36.9004 -17.7959 6.1631 C.2 1 noname 0.0207 10 C6 39.7482 -14.7970 4.9292 C.3 1 noname 0.0609 11 C7 38.8662 -12.9870 6.2681 C.3 1 noname 0.0609 12 C8 35.0684 -15.7620 5.5472 C.2 1 noname -0.0112 13 C9 35.9064 -18.0089 5.1922 C.2 1 noname -0.0112 14 O3 39.7481 -13.3990 5.2233 O.3 1 noname -0.3785 15 C10 34.9793 -16.9989 4.8672 C.2 1 noname 0.0077 16 N2 34.0663 -17.3278 3.9063 N.3 1 noname -0.1330 17 C11 33.0703 -16.5798 3.3464 C.2 1 noname 0.0959 18 O4 32.9093 -15.3858 3.6884 O.2 1 noname -0.2732 19 C12 32.2103 -17.1458 2.3635 C.2 1 noname 0.0017 20 C13 31.1793 -16.4247 1.7116 C.2 1 noname 0.0799 21 C14 32.3432 -18.4977 1.9785 C.2 1 noname 0.0521 22 N3 30.3993 -17.0407 0.7917 N.2 1 noname -0.2368 23 N4 30.9402 -15.1147 1.9596 N.3 1 noname -0.0930 24 N5 31.5282 -19.0516 1.0526 N.2 1 noname -0.2599 25 C15 30.5532 -18.3386 0.4517 C.2 1 noname 0.0985 26 C16 29.9322 -14.3457 1.3157 C.3 1 noname 0.0129 27 N6 29.7602 -18.9365 -0.4571 N.3 1 noname -0.0652 28 C17 30.1802 -12.8627 1.6427 C.3 1 noname -0.0349 29 C18 28.5232 -14.7507 1.7947 C.3 1 noname -0.0349 30 C19 28.6962 -18.2775 -1.1330 C.3 1 noname 0.0085 31 C20 29.1162 -11.9777 0.9748 C.3 1 noname -0.0255 32 C21 27.4552 -13.8657 1.1328 C.3 1 noname -0.0255 33 C22 29.2222 -17.2335 -2.1339 C.3 1 noname -0.0496 34 C23 27.8702 -19.3324 -1.8819 C.3 1 noname -0.0496 35 C24 27.7122 -12.3837 1.4448 C.3 1 noname 0.0542 36 O5 26.7462 -11.5847 0.7779 O.3 1 noname -0.3930 37 H1 41.1181 -15.3910 6.4881 H 1 noname 0.0469 38 H2 39.9602 -16.6529 6.0152 H 1 noname 0.0469 39 H3 38.4212 -13.5560 8.3011 H 1 noname 0.0469 40 H4 40.1542 -13.4610 7.9321 H 1 noname 0.0469 41 H5 36.1093 -14.6521 7.0061 H 1 noname 0.0639 42 H6 37.5663 -18.5379 6.3781 H 1 noname 0.0639 43 H7 40.4921 -15.0080 4.1613 H 1 noname 0.0580 44 H8 38.7632 -15.0939 4.5643 H 1 noname 0.0580 45 H9 38.9951 -11.9201 6.4522 H 1 noname 0.0580 46 H10 37.8342 -13.1740 5.9682 H 1 noname 0.0580 47 H11 34.4193 -15.0040 5.3502 H 1 noname 0.0639 48 H12 35.8653 -18.9108 4.7163 H 1 noname 0.0639 49 H13 34.1433 -18.2328 3.5704 H 1 noname 0.1374 50 H14 33.0592 -19.0906 2.3966 H 1 noname 0.0849 51 H15 31.5142 -14.6597 2.5946 H 1 noname 0.1299 52 H16 30.0022 -14.4777 0.2338 H 1 noname 0.0468 53 H17 29.9062 -19.8774 -0.6360 H 1 noname 0.1315 54 H18 30.1451 -12.7147 2.7237 H 1 noname 0.0283 55 H19 31.1651 -12.5717 1.2758 H 1 noname 0.0283 56 H20 28.4602 -14.6416 2.8787 H 1 noname 0.0283 57 H21 28.3242 -15.7896 1.5328 H 1 noname 0.0283 58 H22 28.0462 -17.7834 -0.4070 H 1 noname 0.0463 59 H23 29.2981 -10.9357 1.2398 H 1 noname 0.0293 60 H24 29.1831 -12.0857 -0.1080 H 1 noname 0.0293 61 H25 26.4712 -14.1496 1.5089 H 1 noname 0.0293 62 H26 27.4791 -14.0196 0.0529 H 1 noname 0.0293 63 H27 28.3851 -16.7944 -2.6778 H 1 noname 0.0246 64 H28 29.7521 -16.4405 -1.6069 H 1 noname 0.0246 65 H29 29.9011 -17.7094 -2.8418 H 1 noname 0.0246 66 H30 27.0312 -18.8503 -2.3858 H 1 noname 0.0246 67 H31 28.4911 -19.8373 -2.6218 H 1 noname 0.0246 68 H32 27.4842 -20.0663 -1.1729 H 1 noname 0.0246 69 H33 27.6282 -12.2196 2.5208 H 1 noname 0.0600 70 H34 25.8192 -11.7696 1.0390 H 1 noname 0.2104 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 37 1 11 6 38 1 12 7 11 1 13 7 39 1 14 7 40 1 15 8 12 1 16 8 41 1 17 9 13 2 18 9 42 1 19 10 14 1 20 10 43 1 21 10 44 1 22 11 14 1 23 11 45 1 24 11 46 1 25 12 15 2 26 12 47 1 27 13 15 1 28 13 48 1 29 15 16 1 30 16 17 1 31 16 49 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 50 1 40 22 25 2 41 23 26 1 42 23 51 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 52 1 48 27 30 1 49 27 53 1 50 28 31 1 51 28 54 1 52 28 55 1 53 29 32 1 54 29 56 1 55 29 57 1 56 30 33 1 57 30 34 1 58 30 58 1 59 31 35 1 60 31 59 1 61 31 60 1 62 32 35 1 63 32 61 1 64 32 62 1 65 33 63 1 66 33 64 1 67 33 65 1 68 34 66 1 69 34 67 1 70 34 68 1 71 35 36 1 72 35 69 1 73 36 70 1 @SUBSTRUCTURE 1 noname 1