@MOLECULE 174714 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 3.3523 2.4274 -0.4958 O.3 1 noname -0.3015 2 N1 3.3227 1.1048 -0.2375 N.3 1 noname 0.0307 3 C1 3.7912 2.7690 -1.8471 C.3 1 noname 0.0692 4 C2 2.1764 0.3812 0.0162 C.2 1 noname 0.1080 5 C3 4.5764 0.3920 -0.3047 C.3 1 noname 0.0327 6 C4 5.0090 1.9221 -2.3271 C.3 1 noname -0.0262 7 N2 1.0282 0.5723 -0.6868 N.2 1 noname -0.2127 8 N3 2.2075 -0.6062 0.9568 N.2 1 noname -0.2194 9 C5 4.9720 0.4545 -1.8033 C.3 1 noname -0.0353 10 C6 -0.0345 -0.2650 -0.5230 C.2 1 noname 0.0554 11 C7 1.1976 -1.4751 1.2492 C.2 1 noname 0.0610 12 N4 -1.1627 -0.0894 -1.2881 N.2 1 noname -0.2036 13 C8 0.0524 -1.3527 0.4238 C.2 1 noname -0.0026 14 N5 1.4006 -2.3232 2.3224 N.3 1 noname -0.0849 15 C9 -2.2334 -0.9542 -1.2276 C.2 1 noname 0.0302 16 C10 -1.0453 -2.2530 0.4618 C.2 1 noname -0.0119 17 C11 1.8725 -3.6810 2.1341 C.3 1 noname 0.0365 18 C12 1.2291 -1.7868 3.6537 C.3 1 noname 0.0284 19 C13 -3.3545 -0.7298 -2.0181 C.2 1 noname -0.0382 20 C14 -2.1908 -2.0672 -0.3631 C.2 1 noname -0.0097 21 C15 3.0477 -4.0388 3.1163 C.3 1 noname 0.0625 22 C16 2.3423 -3.8619 0.6893 C.3 1 noname -0.0469 23 C17 2.4749 -2.0931 4.5485 C.3 1 noname 0.0599 24 C18 -3.7086 0.5676 -2.3696 C.2 1 noname -0.0113 25 C19 -4.1216 -1.8027 -2.4570 C.2 1 noname -0.0221 26 O2 3.5081 -2.9366 3.9494 O.3 1 noname -0.3783 27 C20 -4.8297 0.7921 -3.1601 C.2 1 noname -0.0052 28 C21 -5.2427 -1.5782 -3.2474 C.2 1 noname -0.0188 29 C22 -5.5968 -0.2808 -3.5990 C.2 1 noname 0.0214 30 C23 -5.2016 2.1548 -3.5294 C.3 1 noname 0.0708 31 O3 -6.6856 -0.0628 -4.3667 O.3 1 noname -0.2736 32 O4 -6.5031 2.4398 -3.0381 O.3 1 noname -0.3914 33 C24 -6.3100 -0.0778 -5.7360 C.3 1 noname 0.0423 34 H1 2.9471 2.5112 -2.4868 H 1 noname 0.0588 35 H2 4.1258 3.8040 -1.7771 H 1 noname 0.0588 36 H3 5.2970 0.9679 0.2759 H 1 noname 0.0461 37 H4 4.3641 -0.6432 -0.0375 H 1 noname 0.0461 38 H5 4.9219 1.8569 -3.4116 H 1 noname 0.0291 39 H6 5.8902 2.3800 -1.8777 H 1 noname 0.0291 40 H7 5.9938 0.0799 -1.8644 H 1 noname 0.0281 41 H8 4.1739 -0.0476 -2.3502 H 1 noname 0.0281 42 H9 -1.0078 -3.1060 1.1395 H 1 noname 0.0632 43 H10 0.9947 -4.2939 2.3393 H 1 noname 0.0492 44 H11 1.1734 -0.7068 3.5177 H 1 noname 0.0459 45 H12 0.3790 -2.3284 4.0687 H 1 noname 0.0459 46 H13 -3.0248 -2.7684 -0.3332 H 1 noname 0.0645 47 H14 2.6590 -4.7657 3.8295 H 1 noname 0.0582 48 H15 3.9137 -4.2868 2.5026 H 1 noname 0.0582 49 H16 2.4163 -4.9253 0.4617 H 1 noname 0.0247 50 H17 1.6263 -3.3947 0.0132 H 1 noname 0.0247 51 H18 3.3190 -3.3947 0.5637 H 1 noname 0.0247 52 H19 2.9789 -1.1417 4.7190 H 1 noname 0.0580 53 H20 2.1157 -2.6789 5.3946 H 1 noname 0.0580 54 H21 -3.1071 1.4089 -2.0255 H 1 noname 0.0634 55 H22 -3.8439 -2.8200 -2.1813 H 1 noname 0.0630 56 H23 -5.8442 -2.4195 -3.5916 H 1 noname 0.0650 57 H24 -4.5229 2.8282 -3.0061 H 1 noname 0.0615 58 H25 -5.2711 2.1876 -4.6167 H 1 noname 0.0615 59 H26 -6.4905 2.4371 -2.0782 H 1 noname 0.2105 60 H27 -6.2168 -1.1093 -6.0760 H 1 noname 0.0535 61 H28 -7.0708 0.4321 -6.3271 H 1 noname 0.0535 62 H29 -5.3542 0.4321 -5.8562 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 9 1 10 7 10 1 11 8 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 13 1 16 12 15 1 17 13 16 2 18 17 14 1 19 14 18 1 20 15 19 1 21 15 20 2 22 16 20 1 23 17 21 1 24 17 22 1 25 18 23 1 26 19 24 2 27 19 25 1 28 21 26 1 29 23 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 27 30 1 34 28 29 1 35 29 31 1 36 30 32 1 37 31 33 1 38 3 34 1 39 3 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 9 40 1 45 9 41 1 46 16 42 1 47 17 43 1 48 18 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 28 56 1 61 30 57 1 62 30 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1