@MOLECULE 50396822 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 8.0353 1.3400 1.0012 S 1 noname -0.0612 2 O1 9.1191 2.0679 0.0937 O.2 1 noname -0.1932 3 O2 8.2774 -0.2309 0.9589 O.2 1 noname -0.1932 4 N1 6.4490 1.6960 0.4037 N.3 1 noname 0.0112 5 C1 8.1827 1.9244 2.6973 C.3 1 noname 0.0604 6 C2 6.1838 0.8835 -0.8129 C.3 1 noname 0.0316 7 C3 5.4542 1.4964 1.4899 C.3 1 noname 0.0290 8 C4 4.7635 1.1809 -1.3818 C.3 1 noname 0.0216 9 C5 4.0496 1.9131 0.9789 C.3 1 noname 0.0133 10 N2 3.6806 1.1946 -0.2947 N.3 1 noname -0.2912 11 C6 4.5816 0.1398 -2.5002 C.3 1 noname -0.0482 12 C7 2.2248 1.4249 -0.6928 C.3 1 noname 0.0340 13 C8 1.1819 1.0389 0.3566 C.2 1 noname -0.0281 14 C9 1.9993 2.7403 -1.5219 C.3 1 noname -0.0452 15 C10 0.2675 1.9475 0.9587 C.2 1 noname 0.0182 16 C11 1.1013 -0.2950 0.8332 C.2 1 noname 0.0039 17 N3 -0.5986 1.5463 1.9197 N.2 1 noname -0.2453 18 C12 0.2063 -0.7513 1.8631 C.2 1 noname 0.0134 19 C13 -0.6833 0.2723 2.4066 C.2 1 noname 0.0634 20 C14 0.3373 -2.1351 2.2162 C.2 1 noname 0.0827 21 N4 -1.6933 0.4085 3.3571 N.3 1 noname 0.0154 22 N5 -0.4227 -2.7065 3.1852 N.2 1 noname -0.2172 23 N6 1.2645 -2.9301 1.5768 N.2 1 noname -0.2385 24 C15 -2.4953 -0.1515 4.3131 C.2 1 noname 0.0044 25 C16 -0.2789 -4.0236 3.5116 C.2 1 noname 0.0964 26 C17 1.4255 -4.2438 1.8855 C.2 1 noname 0.0686 27 C18 -3.4225 0.7156 4.9751 C.2 1 noname 0.0025 28 C19 -2.4911 -1.5159 4.7015 C.2 1 noname 0.0228 29 N7 0.6401 -4.7736 2.8601 N.2 1 noname -0.2274 30 N8 -1.0410 -4.5696 4.4690 N.3 1 noname -0.0771 31 C20 2.4141 -5.0627 1.1900 C.3 1 noname 0.0696 32 N9 -4.2506 0.1799 5.9471 N.2 1 noname -0.2146 33 C21 -3.3423 -2.0682 5.7005 C.2 1 noname 0.0783 34 C22 -4.2318 -1.1505 6.3116 C.2 1 noname 0.0787 35 F1 -3.3058 -3.3266 6.0287 F 1 noname -0.1465 36 O3 -5.0775 -1.5864 7.2694 O.3 1 noname -0.2346 37 C23 -6.2940 -2.0083 6.6705 C.3 1 noname 0.0441 38 H1 8.2414 1.0704 3.3720 H 1 noname 0.0440 39 H2 9.0847 2.5284 2.7964 H 1 noname 0.0440 40 H3 7.3114 2.5284 2.9505 H 1 noname 0.0440 41 H4 6.9074 1.2211 -1.5549 H 1 noname 0.0461 42 H5 6.1887 -0.1543 -0.4796 H 1 noname 0.0461 43 H6 5.4290 0.4239 1.6831 H 1 noname 0.0458 44 H7 5.7330 2.1871 2.2856 H 1 noname 0.0458 45 H8 4.6456 2.1849 -1.7894 H 1 noname 0.0478 46 H9 3.3305 1.5784 1.7265 H 1 noname 0.0444 47 H10 4.1108 2.9691 0.7159 H 1 noname 0.0444 48 H11 4.6502 -0.8628 -2.0781 H 1 noname 0.0247 49 H12 3.6044 0.2724 -2.9646 H 1 noname 0.0247 50 H13 5.3613 0.2724 -3.2503 H 1 noname 0.0247 51 H14 2.0103 0.6243 -1.4007 H 1 noname 0.0515 52 H15 1.8555 3.5790 -0.8407 H 1 noname 0.0250 53 H16 2.8701 2.9276 -2.1501 H 1 noname 0.0250 54 H17 1.1157 2.6268 -2.1501 H 1 noname 0.0250 55 H18 0.2288 2.9981 0.6709 H 1 noname 0.0843 56 H19 1.7744 -1.0204 0.3761 H 1 noname 0.0635 57 H20 -1.9822 1.3763 3.3496 H 1 noname 0.1358 58 H21 -3.4975 1.7774 4.7405 H 1 noname 0.0857 59 H22 -1.7891 -2.1824 4.2005 H 1 noname 0.0672 60 H23 -0.6438 -4.7754 5.3746 H 1 noname 0.1273 61 H24 -2.0125 -4.7754 4.2851 H 1 noname 0.1273 62 H25 3.0371 -5.5788 1.9205 H 1 noname 0.0312 63 H26 1.9038 -5.7957 0.5652 H 1 noname 0.0312 64 H27 3.0393 -4.4250 0.5652 H 1 noname 0.0312 65 H28 -7.0147 -2.2583 7.4490 H 1 noname 0.0535 66 H29 -6.6921 -1.2044 6.0513 H 1 noname 0.0535 67 H30 -6.1088 -2.8861 6.0513 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 29 1 34 27 32 1 35 28 33 2 36 32 34 2 37 33 35 1 38 33 34 1 39 34 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 11 49 1 53 11 50 1 54 12 51 1 55 14 52 1 56 14 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 21 57 1 61 27 58 1 62 28 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 37 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1