@MOLECULE 72941972 61 64 1 SMALL USER_CHARGES @ATOM 1 S1 2.7979 3.1863 2.2801 S 1 noname -0.0950 2 O1 3.2071 6.1985 2.4199 O.3 1 noname -0.2770 3 O2 4.2253 3.1676 3.0055 O.2 1 noname -0.1950 4 O3 2.9009 4.1269 0.9758 O.2 1 noname -0.1950 5 O4 0.1538 -2.5715 -0.3903 O.3 1 noname -0.3821 6 N1 -0.7540 6.6294 6.3708 N.3 1 noname -0.1347 7 N2 -1.4330 5.3880 8.7096 N.3 1 noname -0.3091 8 N3 1.6610 3.7947 3.4031 N.3 1 noname 0.0879 9 C1 -0.9990 6.8040 8.8620 C.3 1 noname 0.0174 10 C2 -2.2492 5.0184 7.5176 C.3 1 noname 0.0174 11 C3 -0.4472 7.4066 7.5458 C.3 1 noname 0.0183 12 C4 -2.0168 5.9472 6.2936 C.3 1 noname 0.0183 13 C5 0.1051 6.8363 9.9218 C.3 1 noname -0.0485 14 C6 -1.8783 3.5672 7.1837 C.3 1 noname -0.0485 15 C7 0.1771 6.4946 5.3584 C.2 1 noname -0.0422 16 C8 0.5546 5.2257 4.8600 C.2 1 noname -0.0424 17 C9 0.8137 7.6268 4.7843 C.2 1 noname -0.0690 18 C10 1.5088 5.0759 3.8294 C.2 1 noname 0.0010 19 C11 1.8059 7.5012 3.8042 C.2 1 noname -0.0316 20 C12 2.1994 6.2292 3.3502 C.2 1 noname -0.0220 21 C13 2.2767 1.6212 1.6078 C.2 1 noname 0.0289 22 C14 3.3131 0.8029 1.1291 C.2 1 noname 0.0225 23 C15 0.9188 1.2294 1.4318 C.2 1 noname 0.0225 24 C16 1.6795 -0.8561 0.3926 C.2 1 noname 0.0029 25 C17 4.5062 6.3810 2.9304 C.3 1 noname 0.0424 26 C18 3.0103 -0.4082 0.4935 C.2 1 noname -0.0067 27 C19 0.6351 0.0102 0.7832 C.2 1 noname -0.0067 28 C20 1.3817 -2.1692 0.0016 C.2 1 noname 0.0363 29 C21 2.2249 -3.2716 0.0665 C.2 1 noname 0.0006 30 C22 0.1751 -3.9144 -0.5236 C.2 1 noname 0.0307 31 C23 1.4559 -4.3815 -0.2464 C.2 1 noname -0.0095 32 C24 -1.0135 -4.6969 -0.8673 C.3 1 noname 0.0425 33 H1 -3.3123 5.0299 7.7660 H 1 noname 0.0475 34 H2 -1.8352 7.4222 9.1956 H 1 noname 0.0475 35 H3 -2.8222 6.6792 6.2348 H 1 noname 0.0450 36 H4 -2.0927 5.3905 5.3595 H 1 noname 0.0450 37 H5 -0.8299 8.4196 7.4215 H 1 noname 0.0450 38 H6 0.6386 7.4945 7.5809 H 1 noname 0.0450 39 H7 -1.9144 5.0859 9.5590 H 1 noname 0.1228 40 H8 0.4472 7.8621 10.0589 H 1 noname 0.0247 41 H9 -0.2854 6.4544 10.8651 H 1 noname 0.0247 42 H10 0.9397 6.2154 9.5961 H 1 noname 0.0247 43 H11 -2.4470 3.2377 6.3142 H 1 noname 0.0247 44 H12 -2.1122 2.9274 8.0346 H 1 noname 0.0247 45 H13 -0.8122 3.5058 6.9652 H 1 noname 0.0247 46 H14 0.1095 4.4051 5.2712 H 1 noname 0.0657 47 H15 0.5551 8.5652 5.0773 H 1 noname 0.0640 48 H16 2.2825 8.3207 3.4160 H 1 noname 0.0651 49 H17 1.6012 3.1925 4.1611 H 1 noname 0.1507 50 H18 4.2914 1.0885 1.2288 H 1 noname 0.0639 51 H19 0.1393 1.8127 1.7552 H 1 noname 0.0639 52 H20 5.2268 6.3394 2.1136 H 1 noname 0.0535 53 H21 4.5703 7.3516 3.4224 H 1 noname 0.0535 54 H22 4.7276 5.5933 3.6506 H 1 noname 0.0535 55 H23 3.7766 -0.9663 0.1298 H 1 noname 0.0630 56 H24 -0.3375 -0.2605 0.6297 H 1 noname 0.0630 57 H25 3.2033 -3.2762 0.3476 H 1 noname 0.0651 58 H26 1.7884 -5.3460 -0.2371 H 1 noname 0.0647 59 H27 -1.7789 -4.5487 -0.1054 H 1 noname 0.0300 60 H28 -1.3959 -4.3709 -1.8346 H 1 noname 0.0300 61 H29 -0.7509 -5.7535 -0.9177 H 1 noname 0.0300 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 21 1 5 2 20 1 6 2 25 1 7 5 28 1 8 5 30 1 9 6 11 1 10 6 12 1 11 6 15 1 12 7 9 1 13 7 10 1 14 7 39 1 15 8 18 1 16 8 49 1 17 9 11 1 18 9 13 1 19 9 34 1 20 10 12 1 21 10 14 1 22 10 33 1 23 11 37 1 24 11 38 1 25 12 35 1 26 12 36 1 27 13 40 1 28 13 41 1 29 13 42 1 30 14 43 1 31 14 44 1 32 14 45 1 33 15 16 2 34 15 17 1 35 16 18 1 36 16 46 1 37 17 19 2 38 17 47 1 39 18 20 2 40 19 20 1 41 19 48 1 42 21 22 2 43 21 23 1 44 22 26 1 45 22 50 1 46 23 27 2 47 23 51 1 48 24 26 2 49 24 27 1 50 24 28 1 51 25 52 1 52 25 53 1 53 25 54 1 54 26 55 1 55 27 56 1 56 28 29 2 57 29 31 1 58 29 57 1 59 30 31 2 60 30 32 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 @SUBSTRUCTURE 1 noname 1