@MOLECULE 178257 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 6.4226 1.0103 -4.5395 O.2 1 noname -0.2885 2 C1 6.0107 2.1727 -4.3356 C.2 1 noname 0.0377 3 N1 6.5663 3.3698 -4.9736 N.3 1 noname -0.0628 4 C2 4.8996 2.5154 -3.4188 C.2 1 noname 0.0420 5 C3 5.9350 3.6481 -6.2829 C.3 1 noname 0.0351 6 C4 7.5838 4.1639 -4.4059 C.3 1 noname -0.0053 7 C5 3.7425 3.0618 -4.0531 C.2 1 noname 0.1075 8 C6 4.9067 2.3342 -1.9762 C.2 1 noname 0.0737 9 C7 4.4703 4.1318 -6.1578 C.3 1 noname 0.0843 10 O2 3.5855 3.2441 -5.4353 O.3 1 noname -0.2253 11 N2 2.6511 3.3286 -3.2813 N.2 1 noname -0.2069 12 N3 3.7411 2.6608 -1.3557 N.2 1 noname -0.2357 13 C8 5.9659 1.7994 -1.1161 C.2 1 noname -0.0273 14 C9 3.8997 4.3965 -7.5525 C.3 1 noname -0.0342 15 C10 4.5284 5.4195 -5.3336 C.3 1 noname -0.0342 16 C11 2.6032 3.1272 -1.9298 C.2 1 noname 0.1039 17 C12 5.7680 1.5555 0.3099 C.2 1 noname -0.0200 18 C13 7.2100 1.4578 -1.7121 C.2 1 noname -0.0200 19 N4 1.4864 3.3523 -1.1446 N.3 1 noname -0.0527 20 C14 6.8046 0.9561 1.0925 C.2 1 noname -0.0248 21 C15 8.2315 0.8713 -0.9453 C.2 1 noname -0.0248 22 C16 0.6494 4.5068 -1.4591 C.3 1 noname 0.0325 23 C17 1.2128 2.4649 0.0029 C.3 1 noname 0.0325 24 C18 8.0434 0.6378 0.4616 C.2 1 noname -0.0064 25 C19 -0.2007 4.9857 -0.2218 C.3 1 noname 0.0713 26 C20 0.3017 3.1526 1.0910 C.3 1 noname 0.0713 27 N5 9.1068 0.1483 1.1945 N.3 1 noname -0.1235 28 O3 0.4713 4.5886 1.0008 O.3 1 noname -0.3721 29 C21 -1.5344 4.2254 -0.1015 C.3 1 noname -0.0229 30 C22 -1.2010 3.0059 0.7856 C.3 1 noname -0.0229 31 C23 10.4269 0.6615 0.9357 C.2 1 noname 0.1256 32 O4 10.5019 1.7669 0.3570 O.2 1 noname -0.2532 33 N6 11.6536 0.0276 1.2772 N.3 1 noname -0.1012 34 C24 12.8692 0.4218 0.7770 C.2 1 noname 0.0255 35 N7 13.9441 -0.0868 1.4702 N.2 1 noname -0.2326 36 C25 13.0942 1.2737 -0.3651 C.2 1 noname -0.0040 37 C26 15.2630 0.1631 1.1662 C.2 1 noname -0.0034 38 C27 14.4504 1.5464 -0.7060 C.2 1 noname -0.0402 39 C28 15.5313 1.0017 0.0503 C.2 1 noname -0.0268 40 C29 16.9102 1.3054 -0.3216 C.3 1 noname 0.0057 41 H1 6.5058 4.4753 -6.7048 H 1 noname 0.0465 42 H2 5.9076 2.6871 -6.7964 H 1 noname 0.0465 43 H3 7.5198 4.1139 -3.3189 H 1 noname 0.0399 44 H4 8.5566 3.7941 -4.7299 H 1 noname 0.0399 45 H5 7.4616 5.1974 -4.7299 H 1 noname 0.0399 46 H6 3.6968 3.4472 -8.0483 H 1 noname 0.0260 47 H7 2.9741 4.9654 -7.4644 H 1 noname 0.0260 48 H8 4.6215 4.9654 -8.1384 H 1 noname 0.0260 49 H9 4.5172 5.1722 -4.2720 H 1 noname 0.0260 50 H10 5.4438 5.9616 -5.5707 H 1 noname 0.0260 51 H11 3.6656 6.0419 -5.5707 H 1 noname 0.0260 52 H12 4.8314 1.8253 0.7980 H 1 noname 0.0630 53 H13 7.3830 1.6481 -2.7713 H 1 noname 0.0630 54 H14 6.6531 0.7456 2.1511 H 1 noname 0.0639 55 H15 9.1644 0.5991 -1.4390 H 1 noname 0.0639 56 H16 1.3541 5.3024 -1.7012 H 1 noname 0.0462 57 H17 -0.0469 4.1464 -2.2164 H 1 noname 0.0462 58 H18 0.6474 1.6320 -0.4152 H 1 noname 0.0462 59 H19 2.1868 2.2879 0.4591 H 1 noname 0.0462 60 H20 -0.3251 6.0663 -0.2916 H 1 noname 0.0616 61 H21 0.5796 2.7567 2.0678 H 1 noname 0.0616 62 H22 8.9260 -0.5582 1.8933 H 1 noname 0.1385 63 H23 -2.2309 4.8588 0.4477 H 1 noname 0.0294 64 H24 -1.7985 3.8565 -1.0926 H 1 noname 0.0294 65 H25 -1.3323 2.1075 0.1825 H 1 noname 0.0294 66 H26 -1.7441 3.1165 1.7242 H 1 noname 0.0294 67 H27 11.6619 -0.7538 1.9171 H 1 noname 0.1400 68 H28 12.2734 1.6939 -0.9464 H 1 noname 0.0656 69 H29 16.0514 -0.2787 1.7756 H 1 noname 0.0842 70 H30 14.6654 2.1849 -1.5629 H 1 noname 0.0627 71 H31 17.5089 1.4372 0.5796 H 1 noname 0.0280 72 H32 17.3169 0.4836 -0.9110 H 1 noname 0.0280 73 H33 16.9341 2.2220 -0.9110 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 2 17 12 16 1 18 13 17 2 19 13 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 30 1 36 31 32 2 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 39 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 6 45 1 51 14 46 1 52 14 47 1 53 14 48 1 54 15 49 1 55 15 50 1 56 15 51 1 57 17 52 1 58 18 53 1 59 20 54 1 60 21 55 1 61 22 56 1 62 22 57 1 63 23 58 1 64 23 59 1 65 25 60 1 66 26 61 1 67 27 62 1 68 29 63 1 69 29 64 1 70 30 65 1 71 30 66 1 72 33 67 1 73 36 68 1 74 37 69 1 75 38 70 1 76 40 71 1 77 40 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1