@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439943 76 82 1 SMALL USER_CHARGES @ATOM 1 S1 20.1610 -11.7195 0.9880 S.3 1 noname -0.1998 2 C1 18.4440 -11.5945 0.7711 C.2 1 noname 0.0381 3 C2 20.2729 -10.0395 0.5951 C.2 1 noname 0.0198 4 C3 17.5579 -12.6865 0.9141 C.2 1 noname 0.0011 5 C4 17.9809 -10.3055 0.4541 C.2 1 noname 0.0191 6 C5 19.0489 -9.4085 0.3381 C.2 1 noname 0.0013 7 C6 21.4859 -9.3355 0.5241 C.2 1 noname -0.0230 8 C7 18.0289 -13.9944 1.1952 C.2 1 noname 0.0090 9 C8 16.1759 -12.4404 0.7602 C.2 1 noname -0.0248 10 C9 16.5949 -10.0735 0.2862 C.2 1 noname 0.0055 11 C10 19.0358 -8.0364 0.0032 C.2 1 noname -0.0373 12 C11 21.4689 -7.9704 0.1862 C.2 1 noname -0.0523 13 C12 19.0148 -14.6134 0.3882 C.2 1 noname 0.0537 14 C13 17.4998 -14.7164 2.2883 C.2 1 noname -0.0200 15 C14 15.7028 -11.1534 0.4552 C.2 1 noname -0.0214 16 N1 16.1218 -8.8284 0.0282 N.3 1 noname -0.1316 17 C15 20.2468 -7.3234 -0.0737 C.2 1 noname -0.0549 18 O1 19.5158 -13.9553 -0.7096 O.3 1 noname -0.1934 19 C16 19.4788 -15.9173 0.6843 C.2 1 noname 0.0217 20 C17 17.9528 -16.0113 2.5833 C.2 1 noname -0.0510 21 C18 15.2538 -8.4924 -0.9557 C.2 1 noname 0.1367 22 C19 20.4977 -14.4673 -1.5255 C.2 1 noname -0.0514 23 C20 20.4727 -16.4752 -0.1535 C.2 1 noname 0.0918 24 C21 18.9417 -16.6102 1.7884 C.2 1 noname -0.0099 25 O2 14.7647 -9.3344 -1.7436 O.2 1 noname -0.2709 26 C22 14.9217 -7.0734 -1.1276 C.3 1 noname 0.0728 27 N2 20.9366 -13.6732 -2.5575 N.3 1 noname -0.1049 28 C23 20.9826 -15.7542 -1.2475 C.2 1 noname 0.0683 29 O3 20.9306 -17.6202 0.0604 O.2 1 noname -0.2932 30 N3 16.1396 -6.2543 -1.3385 N.3 1 noname -0.2935 31 C24 21.9576 -14.0292 -3.5014 C.3 1 noname 0.0286 32 C25 20.3916 -12.3612 -2.7594 C.3 1 noname 0.0286 33 C26 15.8676 -4.8152 -1.1285 C.3 1 noname 0.0115 34 C27 16.7946 -6.5823 -2.6275 C.3 1 noname 0.0000 35 C28 23.0925 -12.9951 -3.4303 C.3 1 noname 0.0599 36 C29 21.5245 -11.3281 -2.6724 C.3 1 noname 0.0599 37 C30 15.3185 -4.0822 -2.3634 C.3 1 noname 0.0107 38 C31 17.8385 -5.5513 -3.0904 C.3 1 noname -0.0275 39 O4 22.5565 -11.6821 -3.5903 O.3 1 noname -0.3786 40 N4 16.4235 -3.4572 -3.1203 N.3 1 noname -0.3049 41 C32 17.1945 -4.4292 -3.9234 C.3 1 noname -0.0008 42 C33 15.8835 -2.4182 -4.0183 C.3 1 noname -0.0133 43 H1 22.3698 -9.8104 0.7102 H 1 noname 0.0637 44 H2 15.5029 -13.2014 0.8602 H 1 noname 0.0630 45 H3 18.1658 -7.5474 -0.1927 H 1 noname 0.0629 46 H4 22.3438 -7.4494 0.1282 H 1 noname 0.0623 47 H5 16.7838 -14.2973 2.8853 H 1 noname 0.0630 48 H6 14.6978 -11.0043 0.3553 H 1 noname 0.0639 49 H7 16.4888 -8.1004 0.5522 H 1 noname 0.1371 50 H8 20.2367 -6.3333 -0.3206 H 1 noname 0.0622 51 H9 17.5647 -16.5183 3.3794 H 1 noname 0.0623 52 H10 19.2647 -17.5522 2.0144 H 1 noname 0.0631 53 H11 14.4136 -6.7493 -0.2186 H 1 noname 0.0527 54 H12 14.2377 -6.9493 -1.9686 H 1 noname 0.0527 55 H13 21.7035 -16.1842 -1.8224 H 1 noname 0.0702 56 H14 21.5295 -14.0081 -4.5043 H 1 noname 0.0459 57 H15 22.3855 -15.0141 -3.3393 H 1 noname 0.0459 58 H16 19.6255 -12.0921 -2.0304 H 1 noname 0.0459 59 H17 19.9445 -12.3111 -3.7533 H 1 noname 0.0459 60 H18 15.1535 -4.6962 -0.3114 H 1 noname 0.0444 61 H19 16.7915 -4.3292 -0.8144 H 1 noname 0.0444 62 H20 17.3075 -7.5372 -2.5084 H 1 noname 0.0431 63 H21 16.0445 -6.7012 -3.4114 H 1 noname 0.0431 64 H22 23.8134 -13.1900 -4.2243 H 1 noname 0.0580 65 H23 23.5935 -13.0700 -2.4643 H 1 noname 0.0580 66 H24 21.1385 -10.3391 -2.9193 H 1 noname 0.0580 67 H25 21.9265 -11.3131 -1.6593 H 1 noname 0.0580 68 H26 14.6505 -3.2982 -2.0024 H 1 noname 0.0443 69 H27 14.7435 -4.7612 -2.9944 H 1 noname 0.0443 70 H28 18.5585 -6.0642 -3.7273 H 1 noname 0.0292 71 H29 18.3715 -5.1342 -2.2354 H 1 noname 0.0292 72 H30 16.5534 -4.8722 -4.6883 H 1 noname 0.0430 73 H31 18.0015 -3.8922 -4.4243 H 1 noname 0.0430 74 H32 16.6964 -1.9451 -4.5692 H 1 noname 0.0394 75 H33 15.1774 -2.8561 -4.7262 H 1 noname 0.0394 76 H34 15.3734 -1.6521 -3.4322 H 1 noname 0.0394 @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 34 1 52 31 35 1 53 31 56 1 54 31 57 1 55 32 36 1 56 32 58 1 57 32 59 1 58 33 37 1 59 33 60 1 60 33 61 1 61 34 38 1 62 34 62 1 63 34 63 1 64 35 39 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 38 41 1 74 38 70 1 75 38 71 1 76 40 42 1 77 40 41 1 78 41 72 1 79 41 73 1 80 42 74 1 81 42 75 1 82 42 76 1 @SUBSTRUCTURE 1 noname 1