@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439909 77 83 1 SMALL USER_CHARGES @ATOM 1 S1 7.4012 -6.1349 0.6303 S.3 1 noname -0.1999 2 C1 5.6760 -6.0149 0.7654 C.2 1 noname 0.0381 3 C2 7.4171 -4.4918 0.0913 C.2 1 noname 0.0197 4 C3 4.8439 -7.0789 1.1814 C.2 1 noname 0.0010 5 C4 5.1479 -4.7528 0.4414 C.2 1 noname 0.0190 6 C5 6.1610 -3.8747 0.0373 C.2 1 noname 0.0012 7 C6 8.5852 -3.7997 -0.2725 C.2 1 noname -0.0230 8 C7 5.3639 -8.3689 1.4585 C.2 1 noname 0.0090 9 C8 3.4588 -6.8268 1.3055 C.2 1 noname -0.0248 10 C9 3.7598 -4.5167 0.5585 C.2 1 noname 0.0055 11 C10 6.0669 -2.5306 -0.3875 C.2 1 noname -0.0374 12 C11 8.4861 -2.4646 -0.7025 C.2 1 noname -0.0524 13 C12 6.1629 -9.0639 0.5165 C.2 1 noname 0.0537 14 C13 5.0678 -8.9979 2.6886 C.2 1 noname -0.0200 15 C14 2.9237 -5.5647 0.9945 C.2 1 noname -0.0215 16 N1 3.2267 -3.3216 0.2175 N.3 1 noname -0.1347 17 C15 7.2310 -1.8315 -0.7575 C.2 1 noname -0.0550 18 O1 6.4369 -8.4988 -0.7064 O.3 1 noname -0.1934 19 C16 6.6679 -10.3539 0.8096 C.2 1 noname 0.0217 20 C17 5.5688 -10.2749 2.9847 C.2 1 noname -0.0510 21 C18 2.5086 -2.5125 1.0326 C.2 1 noname 0.1298 22 C19 7.2479 -9.0808 -1.6534 C.2 1 noname -0.0514 23 C20 7.4629 -10.9949 -0.1703 C.2 1 noname 0.0918 24 C21 6.3688 -10.9519 2.0507 C.2 1 noname -0.0099 25 O2 2.2245 -2.8295 2.2107 O.2 1 noname -0.2757 26 C22 2.1035 -1.1944 0.5266 C.3 1 noname 0.0343 27 N2 7.5108 -8.3557 -2.7924 N.3 1 noname -0.1049 28 C23 7.7599 -10.3598 -1.3893 C.2 1 noname 0.0683 29 O3 7.9319 -12.1399 0.0247 O.2 1 noname -0.2932 30 C24 1.0904 -1.2914 -0.6323 C.3 1 noname 0.0065 31 C25 6.9458 -7.0506 -2.9784 C.3 1 noname 0.0286 32 C26 8.3688 -8.7757 -3.8635 C.3 1 noname 0.0286 33 N3 1.5264 -2.1934 -1.7243 N.3 1 noname -0.3027 34 C27 8.0848 -6.0305 -3.1233 C.3 1 noname 0.0599 35 C28 9.5038 -7.7506 -4.0304 C.3 1 noname 0.0599 36 C29 0.3872 -2.5433 -2.6013 C.3 1 noname -0.0018 37 C30 2.6584 -1.6203 -2.4843 C.3 1 noname -0.0018 38 O4 8.9548 -6.4424 -4.1763 O.3 1 noname -0.3786 39 C31 0.6302 -3.9154 -3.2473 C.3 1 noname -0.0404 40 C32 3.2834 -2.6243 -3.4673 C.3 1 noname -0.0404 41 C33 1.3212 -3.8413 -4.6194 C.3 1 noname -0.0520 42 C34 2.4333 -2.7842 -4.7383 C.3 1 noname -0.0520 43 H1 9.4922 -4.2637 -0.2305 H 1 noname 0.0637 44 H2 2.8257 -7.5678 1.6096 H 1 noname 0.0630 45 H3 5.1718 -2.0505 -0.4335 H 1 noname 0.0629 46 H4 9.3271 -1.9535 -0.9735 H 1 noname 0.0623 47 H5 4.4888 -8.5238 3.3837 H 1 noname 0.0630 48 H6 1.9176 -5.4147 1.0786 H 1 noname 0.0639 49 H7 3.4296 -2.9846 -0.6674 H 1 noname 0.1371 50 H8 7.1639 -0.8613 -1.0665 H 1 noname 0.0622 51 H9 5.3508 -10.7119 3.8798 H 1 noname 0.0623 52 H10 6.7278 -11.8799 2.2798 H 1 noname 0.0631 53 H11 2.9905 -0.6523 0.2027 H 1 noname 0.0374 54 H12 1.6394 -0.6293 1.3357 H 1 noname 0.0374 55 H13 8.3488 -10.8448 -2.0633 H 1 noname 0.0702 56 H14 0.9063 -0.2923 -1.0313 H 1 noname 0.0435 57 H15 0.1573 -1.6653 -0.2073 H 1 noname 0.0435 58 H16 6.3027 -6.7325 -2.1563 H 1 noname 0.0459 59 H17 6.3507 -7.0485 -3.8934 H 1 noname 0.0459 60 H18 8.8188 -9.7536 -3.7124 H 1 noname 0.0459 61 H19 7.7888 -8.8096 -4.7865 H 1 noname 0.0459 62 H20 8.6448 -5.9784 -2.1892 H 1 noname 0.0580 63 H21 7.6727 -5.0474 -3.3513 H 1 noname 0.0580 64 H22 10.1508 -7.7785 -3.1523 H 1 noname 0.0580 65 H23 10.0918 -7.9965 -4.9144 H 1 noname 0.0580 66 H24 -0.5228 -2.6333 -2.0043 H 1 noname 0.0430 67 H25 0.2202 -1.7782 -3.3613 H 1 noname 0.0430 68 H26 2.3363 -0.7272 -3.0223 H 1 noname 0.0430 69 H27 3.4454 -1.3272 -1.7912 H 1 noname 0.0430 70 H28 -0.3308 -4.4114 -3.3853 H 1 noname 0.0279 71 H29 1.2312 -4.5263 -2.5722 H 1 noname 0.0279 72 H30 3.4293 -3.5893 -2.9792 H 1 noname 0.0279 73 H31 4.2593 -2.2372 -3.7633 H 1 noname 0.0279 74 H32 1.7462 -4.8223 -4.8363 H 1 noname 0.0267 75 H33 0.5681 -3.6222 -5.3763 H 1 noname 0.0267 76 H34 3.0882 -3.0822 -5.5583 H 1 noname 0.0267 77 H35 1.9872 -1.8231 -4.9963 H 1 noname 0.0267 @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 43 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 44 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 45 1 22 12 17 1 23 12 46 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 47 1 28 15 48 1 29 16 21 1 30 16 49 1 31 17 50 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 51 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 52 1 44 26 30 1 45 26 53 1 46 26 54 1 47 27 31 1 48 27 32 1 49 28 55 1 50 30 33 1 51 30 56 1 52 30 57 1 53 31 34 1 54 31 58 1 55 31 59 1 56 32 35 1 57 32 60 1 58 32 61 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 62 1 63 34 63 1 64 35 38 1 65 35 64 1 66 35 65 1 67 36 39 1 68 36 66 1 69 36 67 1 70 37 40 1 71 37 68 1 72 37 69 1 73 39 41 1 74 39 70 1 75 39 71 1 76 40 42 1 77 40 72 1 78 40 73 1 79 41 42 1 80 41 74 1 81 41 75 1 82 42 76 1 83 42 77 1 @SUBSTRUCTURE 1 noname 1