@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444042 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 44.6212 -6.4360 3.3504 O.3 1 noname -0.3786 2 C1 43.8761 -7.2340 2.4344 C.3 1 noname 0.0595 3 C2 43.8621 -5.8569 4.4095 C.3 1 noname 0.0595 4 C3 43.1460 -8.3460 3.2005 C.3 1 noname 0.0222 5 C4 43.1311 -6.9659 5.1806 C.3 1 noname 0.0222 6 N1 42.2919 -7.7569 4.2566 N.3 1 noname -0.2944 7 C5 41.5739 -8.8059 5.0157 C.3 1 noname 0.0251 8 C6 40.5038 -9.4298 4.2147 C.2 1 noname -0.0157 9 C7 39.4497 -8.6568 3.7037 C.2 1 noname 0.0092 10 C8 40.5008 -10.8068 3.9368 C.2 1 noname -0.0288 11 N2 38.4786 -9.2527 2.9698 N.2 1 noname -0.2398 12 C9 39.4727 -11.3818 3.1718 C.2 1 noname -0.0118 13 C10 38.4196 -10.5787 2.6678 C.2 1 noname 0.0195 14 C11 37.3315 -11.0867 1.8818 C.2 1 noname -0.0152 15 C12 36.2864 -10.2736 1.3659 C.2 1 noname 0.0572 16 C13 37.2244 -12.4607 1.5579 C.2 1 noname 0.0280 17 N3 35.2863 -10.8256 0.6359 N.2 1 noname -0.2437 18 N4 36.2144 -8.9345 1.5689 N.3 1 noname -0.0977 19 N5 36.2003 -12.9466 0.8189 N.2 1 noname -0.2670 20 C14 35.2253 -12.1425 0.3529 C.2 1 noname 0.0849 21 C15 35.1903 -8.0944 1.0490 C.3 1 noname 0.0129 22 N6 34.2212 -12.6615 -0.3779 N.3 1 noname -0.0692 23 C16 35.3393 -7.9114 -0.4749 C.3 1 noname -0.0349 24 C17 35.2933 -6.7263 1.7441 C.3 1 noname -0.0349 25 C18 33.1631 -11.8685 -0.8929 C.3 1 noname 0.0029 26 C19 34.2662 -6.9513 -1.0119 C.3 1 noname -0.0255 27 C20 34.2172 -5.7662 1.2121 C.3 1 noname -0.0255 28 C21 32.1860 -12.7534 -1.6779 C.3 1 noname -0.0404 29 C22 34.3612 -5.5902 -0.3068 C.3 1 noname 0.0542 30 C23 31.0289 -11.9093 -2.2329 C.3 1 noname -0.0549 31 O2 33.3251 -4.7431 -0.7838 O.3 1 noname -0.3930 32 C24 30.0388 -12.7883 -3.0059 C.3 1 noname -0.0653 33 H1 44.5551 -7.6779 1.7055 H 1 noname 0.0579 34 H2 43.1481 -6.6109 1.9135 H 1 noname 0.0579 35 H3 43.1331 -5.1578 3.9976 H 1 noname 0.0579 36 H4 44.5311 -5.3218 5.0836 H 1 noname 0.0579 37 H5 43.8830 -9.0169 3.6436 H 1 noname 0.0454 38 H6 42.5360 -8.9069 2.4916 H 1 noname 0.0454 39 H7 42.5050 -6.5028 5.9446 H 1 noname 0.0454 40 H8 43.8670 -7.6098 5.6657 H 1 noname 0.0454 41 H9 41.1078 -8.3578 5.8958 H 1 noname 0.0481 42 H10 42.2879 -9.5579 5.3598 H 1 noname 0.0481 43 H11 39.4127 -7.6527 3.8788 H 1 noname 0.0842 44 H12 41.2518 -11.3988 4.2908 H 1 noname 0.0627 45 H13 39.5116 -12.3838 2.9948 H 1 noname 0.0645 46 H14 37.9204 -13.1317 1.8749 H 1 noname 0.0848 47 H15 36.8914 -8.5165 2.1190 H 1 noname 0.1299 48 H16 34.2112 -8.5234 1.2730 H 1 noname 0.0468 49 H17 34.2241 -13.6145 -0.5559 H 1 noname 0.1312 50 H18 36.3282 -7.5073 -0.6989 H 1 noname 0.0283 51 H19 35.2302 -8.8714 -0.9789 H 1 noname 0.0283 52 H20 36.2802 -6.2963 1.5651 H 1 noname 0.0283 53 H21 35.1532 -6.8553 2.8182 H 1 noname 0.0283 54 H22 33.5670 -11.1004 -1.5559 H 1 noname 0.0433 55 H23 32.6300 -11.3874 -0.0699 H 1 noname 0.0433 56 H24 34.4132 -6.8132 -2.0839 H 1 noname 0.0293 57 H25 33.2791 -7.3822 -0.8419 H 1 noname 0.0293 58 H26 34.3271 -4.7981 1.7002 H 1 noname 0.0293 59 H27 33.2291 -6.1692 1.4392 H 1 noname 0.0293 60 H28 31.7869 -13.5244 -1.0168 H 1 noname 0.0279 61 H29 32.7150 -13.2294 -2.5059 H 1 noname 0.0279 62 H30 35.3261 -5.1331 -0.5298 H 1 noname 0.0600 63 H31 31.4259 -11.1443 -2.9019 H 1 noname 0.0264 64 H32 30.5058 -11.4243 -1.4068 H 1 noname 0.0264 65 H33 33.3210 -3.8470 -0.3858 H 1 noname 0.2104 66 H34 29.6277 -13.5513 -2.3448 H 1 noname 0.0230 67 H35 30.5468 -13.2683 -3.8428 H 1 noname 0.0230 68 H36 29.2257 -12.1683 -3.3868 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 33 1 5 2 34 1 6 3 5 1 7 3 35 1 8 3 36 1 9 4 6 1 10 4 37 1 11 4 38 1 12 5 6 1 13 5 39 1 14 5 40 1 15 6 7 1 16 7 8 1 17 7 41 1 18 7 42 1 19 8 9 2 20 8 10 1 21 9 11 1 22 9 43 1 23 10 12 2 24 10 44 1 25 11 13 2 26 12 13 1 27 12 45 1 28 13 14 1 29 14 15 2 30 14 16 1 31 15 17 1 32 15 18 1 33 16 19 2 34 16 46 1 35 17 20 2 36 18 21 1 37 18 47 1 38 19 20 1 39 20 22 1 40 21 23 1 41 21 24 1 42 21 48 1 43 22 25 1 44 22 49 1 45 23 26 1 46 23 50 1 47 23 51 1 48 24 27 1 49 24 52 1 50 24 53 1 51 25 28 1 52 25 54 1 53 25 55 1 54 26 29 1 55 26 56 1 56 26 57 1 57 27 29 1 58 27 58 1 59 27 59 1 60 28 30 1 61 28 60 1 62 28 61 1 63 29 31 1 64 29 62 1 65 30 32 1 66 30 63 1 67 30 64 1 68 31 65 1 69 32 66 1 70 32 67 1 71 32 68 1 @SUBSTRUCTURE 1 noname 1