@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439915 79 85 1 SMALL USER_CHARGES @ATOM 1 S1 8.6575 -5.9465 0.7195 S.3 1 noname -0.1998 2 C1 6.9283 -5.8025 0.7005 C.2 1 noname 0.0381 3 C2 8.7424 -4.2854 0.2475 C.2 1 noname 0.0198 4 C3 6.0523 -6.8605 1.0306 C.2 1 noname 0.0011 5 C4 6.4452 -4.5414 0.3056 C.2 1 noname 0.0191 6 C5 7.5043 -3.6574 0.0596 C.2 1 noname 0.0013 7 C6 9.9474 -3.5884 0.0646 C.2 1 noname -0.0230 8 C7 6.5353 -8.1225 1.4647 C.2 1 noname 0.0090 9 C8 4.6642 -6.6274 0.9206 C.2 1 noname -0.0248 10 C9 5.0512 -4.3143 0.2116 C.2 1 noname 0.0055 11 C10 7.4673 -2.2973 -0.3183 C.2 1 noname -0.0373 12 C11 9.9073 -2.2343 -0.3123 C.2 1 noname -0.0523 13 C12 7.4362 -8.2374 2.5517 C.2 1 noname 0.0537 14 C13 6.0992 -9.3035 0.8217 C.2 1 noname -0.0200 15 C14 4.1721 -5.3763 0.5137 C.2 1 noname -0.0214 16 N1 4.5651 -3.1252 -0.2242 N.3 1 noname -0.1316 17 C15 8.6713 -1.5912 -0.5043 C.2 1 noname -0.0549 18 O1 7.8412 -7.1113 3.2288 O.3 1 noname -0.1934 19 C16 7.9082 -9.5044 2.9698 C.2 1 noname 0.0217 20 C17 6.5622 -10.5625 1.2348 C.2 1 noname -0.0510 21 C18 3.5840 -2.3991 0.3637 C.2 1 noname 0.1367 22 C19 8.7381 -7.1293 4.2719 C.2 1 noname -0.0514 23 C20 8.8102 -9.5503 4.0599 C.2 1 noname 0.0918 24 C21 7.4671 -10.6644 2.3028 C.2 1 noname -0.0099 25 O2 2.9930 -2.7741 1.4018 O.2 1 noname -0.2709 26 C22 3.2430 -1.0980 -0.2231 C.3 1 noname 0.0729 27 N2 9.0991 -5.9182 4.8130 N.3 1 noname -0.1049 28 C23 9.2271 -8.3713 4.7039 C.2 1 noname 0.0683 29 O3 9.2681 -10.6393 4.4760 O.2 1 noname -0.2932 30 N3 4.4310 -0.2179 -0.2961 N.3 1 noname -0.2923 31 C24 8.5550 -4.6941 4.3000 C.3 1 noname 0.0286 32 C25 10.0351 -5.7351 5.8851 C.3 1 noname 0.0286 33 C26 4.8189 0.2770 1.0429 C.3 1 noname 0.0116 34 C27 4.1509 0.9290 -1.1800 C.3 1 noname 0.0116 35 C28 9.7040 -3.8050 3.8030 C.3 1 noname 0.0599 36 C29 11.1841 -4.8331 5.4041 C.3 1 noname 0.0599 37 C30 6.0559 1.1811 0.9380 C.3 1 noname 0.0114 38 C31 5.3969 1.8181 -1.2960 C.3 1 noname 0.0114 39 O4 10.6529 -3.6289 4.8541 O.3 1 noname -0.3786 40 N4 5.7739 2.3192 0.0410 N.3 1 noname -0.2983 41 C32 6.8849 3.3003 0.0321 C.3 1 noname 0.0041 42 C33 8.1398 2.8223 -0.7218 C.3 1 noname -0.0498 43 C34 6.4068 4.6394 -0.5528 C.3 1 noname -0.0498 44 H1 10.8414 -4.0583 0.2066 H 1 noname 0.0637 45 H2 3.9961 -7.3684 1.1447 H 1 noname 0.0630 46 H3 6.5862 -1.8072 -0.4543 H 1 noname 0.0629 47 H4 10.7773 -1.7172 -0.4472 H 1 noname 0.0623 48 H5 5.4441 -9.2534 0.0387 H 1 noname 0.0630 49 H6 3.1630 -5.2403 0.4367 H 1 noname 0.0639 50 H7 4.9991 -2.7281 -0.9942 H 1 noname 0.1371 51 H8 8.6452 -0.6091 -0.7773 H 1 noname 0.0622 52 H9 6.2411 -11.4055 0.7578 H 1 noname 0.0623 53 H10 7.7981 -11.5863 2.5919 H 1 noname 0.0631 54 H11 2.4549 -0.6199 0.3619 H 1 noname 0.0527 55 H12 2.8649 -1.2820 -1.2291 H 1 noname 0.0527 56 H13 9.8820 -8.4433 5.4780 H 1 noname 0.0702 57 H14 8.0299 -4.1750 5.1041 H 1 noname 0.0459 58 H15 7.8539 -4.8410 3.4780 H 1 noname 0.0459 59 H16 10.4670 -6.6601 6.2591 H 1 noname 0.0459 60 H17 9.5280 -5.2411 6.7142 H 1 noname 0.0459 61 H18 5.0639 -0.5618 1.6950 H 1 noname 0.0444 62 H19 3.9989 0.8431 1.4870 H 1 noname 0.0444 63 H20 3.3218 1.5191 -0.7860 H 1 noname 0.0444 64 H21 3.8889 0.5690 -2.1760 H 1 noname 0.0444 65 H22 9.3119 -2.8339 3.4981 H 1 noname 0.0580 66 H23 10.1889 -4.2799 2.9490 H 1 noname 0.0580 67 H24 11.8330 -4.5900 6.2462 H 1 noname 0.0580 68 H25 11.7650 -5.3570 4.6441 H 1 noname 0.0580 69 H26 6.3029 1.5502 1.9341 H 1 noname 0.0444 70 H27 6.8929 0.5961 0.5580 H 1 noname 0.0444 71 H28 6.2098 1.2302 -1.7269 H 1 noname 0.0444 72 H29 5.1658 2.6502 -1.9610 H 1 noname 0.0444 73 H30 7.1738 3.4954 1.0662 H 1 noname 0.0461 74 H31 8.9318 3.5634 -0.6117 H 1 noname 0.0246 75 H32 8.4858 1.8743 -0.3097 H 1 noname 0.0246 76 H33 7.9188 2.6973 -1.7818 H 1 noname 0.0246 77 H34 7.1748 5.3984 -0.3997 H 1 noname 0.0246 78 H35 6.2127 4.5414 -1.6208 H 1 noname 0.0246 79 H36 5.4917 4.9514 -0.0468 H 1 noname 0.0246 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 57 1 54 31 58 1 55 32 36 1 56 32 59 1 57 32 60 1 58 33 37 1 59 33 61 1 60 33 62 1 61 34 38 1 62 34 63 1 63 34 64 1 64 35 39 1 65 35 65 1 66 35 66 1 67 36 39 1 68 36 67 1 69 36 68 1 70 37 40 1 71 37 69 1 72 37 70 1 73 38 40 1 74 38 71 1 75 38 72 1 76 40 41 1 77 41 42 1 78 41 43 1 79 41 73 1 80 42 74 1 81 42 75 1 82 42 76 1 83 43 77 1 84 43 78 1 85 43 79 1 @SUBSTRUCTURE 1 noname 1