@MOLECULE 178473 89 95 1 SMALL USER_CHARGES @ATOM 1 F1 5.5741 11.0779 -3.5548 F 1 noname -0.1579 2 C1 6.4419 10.2983 -2.9787 C.2 1 noname 0.0542 3 C2 6.0297 9.3074 -2.0453 C.2 1 noname 0.0417 4 C3 7.8218 10.4113 -3.2619 C.2 1 noname 0.0296 5 N1 4.6781 9.3615 -1.8587 N.3 1 noname -0.1113 6 C4 6.9370 8.3985 -1.4063 C.2 1 noname -0.0111 7 C5 8.7805 9.5636 -2.6268 C.2 1 noname -0.0137 8 C6 3.9461 8.9954 -0.7050 C.2 1 noname 0.1223 9 C7 8.3287 8.5318 -1.7068 C.2 1 noname -0.0241 10 C8 10.1831 9.7562 -2.9547 C.2 1 noname 0.0740 11 O1 4.4464 9.0102 0.4404 O.2 1 noname -0.2541 12 N2 2.5919 8.6072 -0.9465 N.3 1 noname -0.1242 13 N3 10.9575 8.7181 -2.6068 N.2 1 noname -0.2345 14 C9 10.8911 10.8271 -3.5961 C.2 1 noname 0.0432 15 C10 2.0093 7.6170 -0.2212 C.2 1 noname -0.0216 16 C11 12.2847 8.6056 -2.7836 C.2 1 noname 0.1043 17 C12 10.2540 12.0878 -4.0216 C.2 1 noname 0.0385 18 C13 12.2912 10.6905 -3.8636 C.2 1 noname 0.1077 19 C14 0.8531 7.9439 0.5396 C.2 1 noname 0.0191 20 C15 2.5861 6.3124 -0.1530 C.2 1 noname -0.0181 21 N4 12.9484 9.5882 -3.4229 N.2 1 noname -0.2057 22 N5 12.8567 7.5037 -2.2675 N.3 1 noname -0.0512 23 O2 9.7915 12.9484 -3.2419 O.2 1 noname -0.2883 24 N6 10.2373 12.1938 -5.4910 N.3 1 noname -0.0608 25 O3 13.0701 11.6086 -4.5373 O.3 1 noname -0.2253 26 N7 0.3884 6.9678 1.3840 N.2 1 noname -0.2574 27 C16 2.0814 5.3402 0.7290 C.2 1 noname -0.0257 28 C17 13.5824 6.5989 -3.1167 C.3 1 noname 0.0380 29 C18 12.5334 7.1570 -0.9139 C.3 1 noname 0.0299 30 C19 11.5033 12.7029 -6.0703 C.3 1 noname 0.0353 31 C20 9.1189 11.8430 -6.2748 C.3 1 noname 0.0034 32 C21 12.7087 11.7399 -5.9285 C.3 1 noname 0.0843 33 C22 0.9531 5.7083 1.5331 C.2 1 noname 0.0252 34 C23 13.3456 5.0848 -2.7257 C.3 1 noname 0.0625 35 C24 15.0770 6.9172 -3.0419 C.3 1 noname -0.0468 36 C25 11.6767 5.8512 -0.9794 C.3 1 noname 0.0600 37 C26 9.2104 10.3655 -6.6614 C.3 1 noname -0.0519 38 C27 13.8989 12.2934 -6.7146 C.3 1 noname -0.0342 39 C28 12.2621 10.3627 -6.4232 C.3 1 noname -0.0342 40 N8 0.4449 4.8316 2.4838 N.3 1 noname -0.0967 41 O4 12.1882 4.8012 -1.8668 O.3 1 noname -0.3783 42 C29 0.0345 5.4054 3.7759 C.3 1 noname 0.0310 43 C30 0.3575 3.3816 2.2007 C.3 1 noname 0.0310 44 C31 -0.1226 4.3214 4.9011 C.3 1 noname 0.0713 45 C32 0.2086 2.5167 3.4994 C.3 1 noname 0.0713 46 O5 0.7900 3.2326 4.6171 O.3 1 noname -0.3721 47 C33 -1.4930 3.6194 4.8433 C.3 1 noname -0.0229 48 C34 -1.2638 2.3999 3.9247 C.3 1 noname -0.0229 49 H1 8.1511 11.1623 -3.9799 H 1 noname 0.0660 50 H2 4.1663 9.7085 -2.6573 H 1 noname 0.1386 51 H3 6.5813 7.6332 -0.7164 H 1 noname 0.0640 52 H4 9.0400 7.8518 -1.2380 H 1 noname 0.0630 53 H5 2.0254 9.0492 -1.6563 H 1 noname 0.1385 54 H6 0.3430 8.9052 0.4779 H 1 noname 0.0857 55 H7 3.4319 6.0524 -0.7895 H 1 noname 0.0641 56 H8 2.5406 4.3533 0.7864 H 1 noname 0.0656 57 H9 13.1819 6.8180 -4.1065 H 1 noname 0.0493 58 H10 13.4821 6.9295 -0.4278 H 1 noname 0.0459 59 H11 11.9088 7.9673 -0.5378 H 1 noname 0.0459 60 H12 11.3040 12.7955 -7.1379 H 1 noname 0.0465 61 H13 11.7428 13.5886 -5.4818 H 1 noname 0.0465 62 H14 8.2566 11.9702 -5.6204 H 1 noname 0.0433 63 H15 9.2057 12.4381 -7.1839 H 1 noname 0.0433 64 H16 13.1174 4.5541 -3.6500 H 1 noname 0.0582 65 H17 14.1983 4.7805 -2.1188 H 1 noname 0.0582 66 H18 15.3828 6.9824 -1.9977 H 1 noname 0.0247 67 H19 15.6419 6.1276 -3.5373 H 1 noname 0.0247 68 H20 15.2712 7.8685 -3.5373 H 1 noname 0.0247 69 H21 11.7130 5.4025 0.0133 H 1 noname 0.0580 70 H22 10.7177 6.1273 -1.4179 H 1 noname 0.0580 71 H23 9.2482 9.7554 -5.7590 H 1 noname 0.0243 72 H24 8.3358 10.0892 -7.2504 H 1 noname 0.0243 73 H25 10.1124 10.1992 -7.2504 H 1 noname 0.0243 74 H26 14.6603 12.6475 -6.0196 H 1 noname 0.0260 75 H27 14.3174 11.5066 -7.3421 H 1 noname 0.0260 76 H28 13.5668 13.1205 -7.3421 H 1 noname 0.0260 77 H29 12.0535 9.7196 -5.5682 H 1 noname 0.0260 78 H30 11.3607 10.4682 -7.0269 H 1 noname 0.0260 79 H31 13.0538 9.9192 -7.0269 H 1 noname 0.0260 80 H32 0.8591 6.0561 4.0669 H 1 noname 0.0462 81 H33 -0.9539 5.8268 3.5929 H 1 noname 0.0462 82 H34 -0.5621 3.2615 1.6280 H 1 noname 0.0462 83 H35 1.3167 3.1240 1.7518 H 1 noname 0.0462 84 H36 0.0752 4.7866 5.8668 H 1 noname 0.0616 85 H37 0.6960 1.5550 3.3389 H 1 noname 0.0616 86 H38 -1.7191 3.2473 5.8425 H 1 noname 0.0294 87 H39 -2.1899 4.2901 4.3408 H 1 noname 0.0294 88 H40 -1.8791 2.5300 3.0344 H 1 noname 0.0294 89 H41 -1.3653 1.4995 4.5305 H 1 noname 0.0294 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 36 41 1 46 40 42 1 47 40 43 1 48 42 44 1 49 43 45 1 50 44 46 1 51 44 47 1 52 45 48 1 53 45 46 1 54 47 48 1 55 4 49 1 56 5 50 1 57 6 51 1 58 9 52 1 59 12 53 1 60 19 54 1 61 20 55 1 62 27 56 1 63 28 57 1 64 29 58 1 65 29 59 1 66 30 60 1 67 30 61 1 68 31 62 1 69 31 63 1 70 34 64 1 71 34 65 1 72 35 66 1 73 35 67 1 74 35 68 1 75 36 69 1 76 36 70 1 77 37 71 1 78 37 72 1 79 37 73 1 80 38 74 1 81 38 75 1 82 38 76 1 83 39 77 1 84 39 78 1 85 39 79 1 86 42 80 1 87 42 81 1 88 43 82 1 89 43 83 1 90 44 84 1 91 45 85 1 92 47 86 1 93 47 87 1 94 48 88 1 95 48 89 1 @SUBSTRUCTURE 1 noname 1