@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439917 78 84 1 SMALL USER_CHARGES @ATOM 1 S1 6.2458 -5.2626 0.8906 S.3 1 noname -0.1999 2 C1 4.5508 -4.9635 0.6736 C.2 1 noname 0.0381 3 C2 6.5237 -3.5946 0.5337 C.2 1 noname 0.0197 4 C3 3.5578 -5.9564 0.8247 C.2 1 noname 0.0010 5 C4 4.2208 -3.6415 0.3277 C.2 1 noname 0.0190 6 C5 5.3717 -2.8475 0.2497 C.2 1 noname 0.0012 7 C6 7.7966 -3.0026 0.5167 C.2 1 noname -0.0230 8 C7 3.8877 -7.2703 1.2387 C.2 1 noname 0.0090 9 C8 2.2149 -5.5974 0.5798 C.2 1 noname -0.0248 10 C9 2.8678 -3.2805 0.1267 C.2 1 noname 0.0055 11 C10 5.4937 -1.4765 -0.0631 C.2 1 noname -0.0374 12 C11 7.9146 -1.6366 0.2048 C.2 1 noname -0.0524 13 C12 4.5867 -7.4993 2.4477 C.2 1 noname 0.0537 14 C13 3.4967 -8.3812 0.4598 C.2 1 noname -0.0200 15 C14 1.8758 -4.2774 0.2378 C.2 1 noname -0.0215 16 N1 2.5198 -2.0085 -0.1811 N.3 1 noname -0.1347 17 C15 6.7665 -0.8775 -0.0850 C.2 1 noname -0.0550 18 O1 4.9416 -6.4373 3.2437 O.3 1 noname -0.1934 19 C16 4.9016 -8.8142 2.8647 C.2 1 noname 0.0217 20 C17 3.8096 -9.6881 0.8668 C.2 1 noname -0.0510 21 C18 1.6668 -1.2434 0.5448 C.2 1 noname 0.1298 22 C19 5.6106 -6.5662 4.4387 C.2 1 noname -0.0514 23 C20 5.5925 -8.9741 4.0897 C.2 1 noname 0.0918 24 C21 4.5105 -9.9061 2.0638 C.2 1 noname -0.0099 25 O2 1.0707 -1.6794 1.5558 O.2 1 noname -0.2757 26 C22 1.5157 0.1744 0.2029 C.3 1 noname 0.0341 27 N2 5.9025 -5.4112 5.1228 N.3 1 noname -0.1049 28 C23 5.9435 -7.8581 4.8728 C.2 1 noname 0.0683 29 O3 5.9074 -10.1100 4.5097 O.2 1 noname -0.2932 30 C24 2.0946 1.0735 1.3089 C.3 1 noname 0.0038 31 C25 6.5394 -5.3472 6.4068 C.3 1 noname 0.0286 32 C26 5.5635 -4.1292 4.5758 C.3 1 noname 0.0286 33 N3 3.5235 0.7785 1.4950 N.3 1 noname -0.3121 34 C27 5.6194 -4.6042 7.3888 C.3 1 noname 0.0599 35 C28 4.6405 -3.3862 5.5529 C.3 1 noname 0.0599 36 C29 4.1115 1.6345 2.5340 C.3 1 noname 0.0206 37 O4 5.2524 -3.3402 6.8399 O.3 1 noname -0.3786 38 C30 5.4963 1.2006 2.7880 C.2 1 noname -0.0600 39 C31 5.7423 -0.0642 3.3580 C.2 1 noname -0.0436 40 C32 6.5892 2.0256 2.4551 C.2 1 noname -0.0436 41 C33 7.0592 -0.5001 3.5811 C.2 1 noname -0.0285 42 C34 7.9061 1.5857 2.6742 C.2 1 noname -0.0285 43 C35 8.1511 0.3148 3.2351 C.2 1 noname 0.0000 44 O5 9.3990 -0.1900 3.4612 O.3 1 noname -0.2774 45 C36 10.5889 0.5099 3.0852 C.3 1 noname 0.0423 46 H1 8.6256 -3.5585 0.7277 H 1 noname 0.0637 47 H2 1.4708 -6.2913 0.6728 H 1 noname 0.0630 48 H3 4.6787 -0.9055 -0.2731 H 1 noname 0.0629 49 H4 8.8345 -1.1945 0.1938 H 1 noname 0.0623 50 H5 2.9857 -8.2442 -0.4150 H 1 noname 0.0630 51 H6 0.8948 -4.0383 0.0819 H 1 noname 0.0639 52 H7 2.9867 -1.5804 -0.9150 H 1 noname 0.1371 53 H8 6.8555 0.1144 -0.3050 H 1 noname 0.0622 54 H9 3.5266 -10.4820 0.2919 H 1 noname 0.0623 55 H10 4.7295 -10.8610 2.3498 H 1 noname 0.0631 56 H11 0.4557 0.3985 0.0740 H 1 noname 0.0374 57 H12 2.0356 0.3895 -0.7319 H 1 noname 0.0374 58 H13 6.4434 -8.0120 5.7458 H 1 noname 0.0702 59 H14 1.5546 0.9025 2.2419 H 1 noname 0.0433 60 H15 1.9716 2.1165 1.0140 H 1 noname 0.0433 61 H16 7.4703 -4.7861 6.3088 H 1 noname 0.0459 62 H17 6.7734 -6.3191 6.8338 H 1 noname 0.0459 63 H18 5.0634 -4.1862 3.6079 H 1 noname 0.0459 64 H19 6.4794 -3.5512 4.4469 H 1 noname 0.0459 65 H20 3.5835 -0.1843 1.8360 H 1 noname 0.1225 66 H21 6.1423 -4.4501 8.3328 H 1 noname 0.0580 67 H22 4.7224 -5.1991 7.5698 H 1 noname 0.0580 68 H23 4.4705 -2.3712 5.1959 H 1 noname 0.0580 69 H24 3.6845 -3.9081 5.6179 H 1 noname 0.0580 70 H25 4.0864 2.6715 2.1940 H 1 noname 0.0478 71 H26 3.5345 1.5556 3.4570 H 1 noname 0.0478 72 H27 4.9613 -0.6731 3.6051 H 1 noname 0.0626 73 H28 6.4282 2.9456 2.0422 H 1 noname 0.0626 74 H29 7.2242 -1.4210 3.9871 H 1 noname 0.0650 75 H30 8.6831 2.1937 2.4162 H 1 noname 0.0650 76 H31 11.4528 -0.0989 3.3493 H 1 noname 0.0535 77 H32 10.5979 0.6879 2.0083 H 1 noname 0.0535 78 H33 10.6519 1.4609 3.6163 H 1 noname 0.0535 @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 46 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 47 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 48 1 22 12 17 1 23 12 49 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 50 1 28 15 51 1 29 16 21 1 30 16 52 1 31 17 53 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 54 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 55 1 44 26 30 1 45 26 56 1 46 26 57 1 47 27 31 1 48 27 32 1 49 28 58 1 50 30 33 1 51 30 59 1 52 30 60 1 53 31 34 1 54 31 61 1 55 31 62 1 56 32 35 1 57 32 63 1 58 32 64 1 59 33 36 1 60 33 65 1 61 34 37 1 62 34 66 1 63 34 67 1 64 35 37 1 65 35 68 1 66 35 69 1 67 36 38 1 68 36 70 1 69 36 71 1 70 38 39 2 71 38 40 1 72 39 41 1 73 39 72 1 74 40 42 2 75 40 73 1 76 41 43 2 77 41 74 1 78 42 43 1 79 42 75 1 80 43 44 1 81 44 45 1 82 45 76 1 83 45 77 1 84 45 78 1 @SUBSTRUCTURE 1 noname 1