@MOLECULE 245514 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.8215 -1.1037 -4.1947 O.2 1 noname -0.2510 2 C1 0.9801 -0.3509 -3.6583 C.2 1 noname 0.1303 3 N1 0.9089 -0.1019 -2.3246 N.3 1 noname -0.1045 4 N2 0.0221 0.3224 -4.3256 N.3 1 noname -0.1055 5 C2 -0.1042 0.7855 -2.1626 C.2 1 noname 0.0296 6 C3 1.7072 -0.6571 -1.2417 C.3 1 noname 0.0285 7 C4 -0.6758 1.0007 -3.4171 C.2 1 noname 0.0324 8 C5 -0.1987 0.3105 -5.7182 C.3 1 noname 0.0008 9 C6 -0.6345 1.4693 -1.0516 C.2 1 noname 0.0152 10 C7 3.1470 -1.1402 -1.4792 C.3 1 noname -0.0099 11 C8 1.2846 -2.0556 -0.7655 C.3 1 noname -0.0099 12 C9 -1.8105 1.8153 -3.5944 C.2 1 noname 0.0271 13 C10 -1.8098 2.2785 -1.2463 C.2 1 noname 0.0415 14 C11 -0.0577 1.4365 0.2282 C.2 1 noname -0.0108 15 C12 2.6715 -2.5675 -1.1750 C.3 1 noname 0.0603 16 N3 -2.3280 2.3967 -2.4874 N.2 1 noname -0.2398 17 C13 -2.4681 3.0146 -0.2371 C.2 1 noname -0.0078 18 C14 -0.6398 2.1959 1.2953 C.2 1 noname -0.0326 19 O2 2.6268 -3.3844 -2.3429 O.3 1 noname -0.3812 20 C15 -1.8463 2.9468 1.0245 C.2 1 noname -0.0274 21 C16 -0.0258 2.2230 2.6115 C.2 1 noname -0.0208 22 C17 2.1808 -4.6864 -1.9930 C.3 1 noname 0.0359 23 C18 -0.5841 2.9830 3.7038 C.2 1 noname 0.0165 24 C19 1.1875 1.4972 2.9237 C.2 1 noname -0.0199 25 N4 0.0267 2.9768 4.9250 N.2 1 noname -0.2232 26 C20 1.8348 1.4772 4.1785 C.2 1 noname 0.0074 27 C21 1.1811 2.2629 5.1692 C.2 1 noname 0.0575 28 O3 1.7169 2.3115 6.4073 O.3 1 noname -0.2422 29 C22 1.1723 1.2669 7.2001 C.3 1 noname 0.0563 30 C23 1.7795 1.3220 8.6034 C.3 1 noname -0.0164 31 C24 1.1927 0.1964 9.4576 C.3 1 noname -0.0029 32 N5 1.7729 0.2491 10.7985 N.3 1 noname -0.3196 33 C25 1.2122 -0.8265 11.6147 C.3 1 noname -0.0164 34 H1 1.5570 0.2537 -0.6621 H 1 noname 0.0478 35 H2 -0.2542 -0.7201 -6.0685 H 1 noname 0.0404 36 H3 -1.1353 0.8213 -5.9419 H 1 noname 0.0404 37 H4 0.6227 0.8213 -6.2206 H 1 noname 0.0404 38 H5 3.4263 -1.0368 -2.5277 H 1 noname 0.0309 39 H6 3.8153 -0.7765 -0.6987 H 1 noname 0.0309 40 H7 1.1637 -2.0798 0.3175 H 1 noname 0.0309 41 H8 0.5095 -2.4704 -1.4099 H 1 noname 0.0309 42 H9 -2.2765 1.9912 -4.5639 H 1 noname 0.0857 43 H10 0.8320 0.8284 0.3915 H 1 noname 0.0636 44 H11 3.2449 -3.2405 -0.5376 H 1 noname 0.0603 45 H12 -3.3785 3.5863 -0.4167 H 1 noname 0.0645 46 H13 -2.3226 3.5032 1.8317 H 1 noname 0.0629 47 H14 2.1488 -4.7800 -0.9075 H 1 noname 0.0529 48 H15 1.1837 -4.8508 -2.4015 H 1 noname 0.0529 49 H16 2.8676 -5.4277 -2.4015 H 1 noname 0.0529 50 H17 -1.4920 3.5779 3.6036 H 1 noname 0.0846 51 H18 1.6597 0.9083 2.1373 H 1 noname 0.0631 52 H19 2.7480 0.9117 4.3639 H 1 noname 0.0667 53 H20 0.1085 1.4895 7.2835 H 1 noname 0.0573 54 H21 1.4999 0.3414 6.7265 H 1 noname 0.0573 55 H22 2.8435 1.1122 8.4943 H 1 noname 0.0303 56 H23 1.4521 2.2602 9.0512 H 1 noname 0.0303 57 H24 0.1290 0.3989 9.5826 H 1 noname 0.0428 58 H25 1.5204 -0.7492 9.0256 H 1 noname 0.0428 59 H26 2.4555 0.9241 11.1124 H 1 noname 0.1218 60 H27 1.3381 -0.5850 12.6701 H 1 noname 0.0391 61 H28 0.1510 -0.9367 11.3913 H 1 noname 0.0391 62 H29 1.7294 -1.7596 11.3913 H 1 noname 0.0391 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 15 10 1 16 11 15 1 17 12 16 2 18 13 17 2 19 13 16 1 20 14 18 1 21 15 19 1 22 17 20 1 23 18 21 1 24 18 20 2 25 19 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 14 43 1 48 15 44 1 49 17 45 1 50 20 46 1 51 22 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 24 51 1 56 26 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1