@MOLECULE 125395 63 66 1 SMALL USER_CHARGES @ATOM 1 S1 4.7920 -0.9313 5.1789 S 1 noname -0.1166 2 O1 4.4753 0.2081 6.2416 O.2 1 noname -0.1979 3 O2 6.3333 -0.8815 4.7918 O.2 1 noname -0.1979 4 N1 4.4181 -2.4783 5.8623 N.3 1 noname 0.0038 5 C1 3.8330 -0.6802 3.7611 C.2 1 noname 0.0208 6 C2 2.9911 -2.5413 6.1740 C.3 1 noname 0.0047 7 C3 5.1933 -2.6703 7.0868 C.3 1 noname 0.0047 8 C4 3.6152 -1.7832 2.8741 C.2 1 noname 0.0166 9 C5 3.2884 0.6224 3.5211 C.2 1 noname 0.0166 10 C6 2.8068 -1.5738 1.7118 C.2 1 noname -0.0219 11 C7 2.4865 0.8219 2.3534 C.2 1 noname -0.0219 12 C8 2.2328 -0.2813 1.4610 C.2 1 noname -0.0102 13 C9 1.3459 -0.1605 0.2717 C.3 1 noname 0.1057 14 O3 1.9514 0.6601 -0.7380 O.3 1 noname -0.3835 15 C10 -0.0925 0.1571 0.5890 C.2 1 noname -0.0217 16 C11 -0.5798 1.4789 0.7215 C.2 1 noname 0.0226 17 C12 -1.0227 -0.8761 0.8319 C.2 1 noname 0.0083 18 N2 -1.8762 1.6976 1.0917 N.2 1 noname -0.2440 19 C13 -2.3868 -0.6710 1.2275 C.2 1 noname 0.0147 20 C14 -2.7944 0.7166 1.3606 C.2 1 noname 0.0637 21 C15 -3.1216 -1.8738 1.4405 C.2 1 noname 0.0827 22 N3 -3.9173 1.4636 1.7032 N.3 1 noname 0.0131 23 N4 -4.4271 -1.8485 1.8158 N.2 1 noname -0.2171 24 N5 -2.5283 -3.1077 1.2688 N.2 1 noname -0.2385 25 C16 -5.2243 1.4896 2.0703 C.2 1 noname -0.0101 26 C17 -5.1621 -2.9819 2.0169 C.2 1 noname 0.0964 27 C18 -3.2211 -4.2636 1.4579 C.2 1 noname 0.0686 28 C19 -5.8734 2.7448 2.2691 C.2 1 noname 0.0077 29 C20 -6.0291 0.3281 2.2704 C.2 1 noname -0.0265 30 N6 -4.5367 -4.1789 1.8295 N.2 1 noname -0.2273 31 N7 -6.4492 -2.9199 2.3846 N.3 1 noname -0.0771 32 C21 -2.5784 -5.5609 1.2694 C.3 1 noname 0.0696 33 N8 -7.2132 2.7467 2.6334 N.2 1 noname -0.2277 34 C22 -7.3933 0.2977 2.6426 C.2 1 noname 0.0028 35 C23 -7.9618 1.5902 2.8182 C.2 1 noname 0.0326 36 O4 -9.2601 1.6958 3.1730 O.3 1 noname -0.2487 37 C24 -9.3640 1.7118 4.5891 C.3 1 noname 0.0440 38 H1 2.8553 -2.5473 7.2555 H 1 noname 0.0408 39 H2 2.4877 -1.6727 5.7494 H 1 noname 0.0408 40 H3 2.5663 -3.4509 5.7494 H 1 noname 0.0408 41 H4 5.3138 -3.7368 7.2771 H 1 noname 0.0408 42 H5 6.1740 -2.2086 6.9722 H 1 noname 0.0408 43 H6 4.6701 -2.2086 7.9242 H 1 noname 0.0408 44 H7 4.0545 -2.7595 3.0788 H 1 noname 0.0639 45 H8 3.4801 1.4436 4.2117 H 1 noname 0.0639 46 H9 2.6288 -2.3967 1.0194 H 1 noname 0.0627 47 H10 2.0714 1.8080 2.1450 H 1 noname 0.0627 48 H11 1.2942 -1.1389 -0.2060 H 1 noname 0.0704 49 H12 2.4645 1.3555 -0.3200 H 1 noname 0.2114 50 H13 0.0554 2.3449 0.5349 H 1 noname 0.0843 51 H14 -0.6646 -1.8978 0.7058 H 1 noname 0.0635 52 H15 -3.6675 2.4416 1.6701 H 1 noname 0.1358 53 H16 -5.3508 3.6931 2.1439 H 1 noname 0.0857 54 H17 -5.5503 -0.6400 2.1231 H 1 noname 0.0641 55 H18 -6.8922 -2.0228 2.5231 H 1 noname 0.1273 56 H19 -6.9764 -3.7702 2.5231 H 1 noname 0.1273 57 H20 -2.3596 -6.0026 2.2416 H 1 noname 0.0312 58 H21 -3.2454 -6.2194 0.7130 H 1 noname 0.0312 59 H22 -1.6504 -5.4293 0.7130 H 1 noname 0.0312 60 H23 -7.9506 -0.6289 2.7803 H 1 noname 0.0667 61 H24 -9.3914 0.6883 4.9630 H 1 noname 0.0535 62 H25 -8.5025 2.2297 5.0108 H 1 noname 0.0535 63 H26 -10.2777 2.2297 4.8805 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 5 8 2 8 5 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 13 12 1 14 13 14 1 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 21 1 22 19 20 1 23 20 22 1 24 21 23 2 25 21 24 1 26 22 25 1 27 23 26 1 28 24 27 2 29 25 28 2 30 25 29 1 31 26 30 2 32 26 31 1 33 27 32 1 34 27 30 1 35 28 33 1 36 29 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 36 37 1 41 6 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 13 48 1 52 14 49 1 53 16 50 1 54 17 51 1 55 22 52 1 56 28 53 1 57 29 54 1 58 31 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 32 59 1 63 34 60 1 64 37 61 1 65 37 62 1 66 37 63 1 @SUBSTRUCTURE 1 noname 1