@MOLECULE 178303 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 6.9635 1.1854 -3.8065 O.2 1 noname -0.2883 2 C1 6.3487 2.2627 -3.9608 C.2 1 noname 0.0383 3 N1 6.8317 3.3361 -4.8595 N.3 1 noname -0.0608 4 C2 5.0911 2.5633 -3.2653 C.2 1 noname 0.0421 5 C3 6.0492 3.3615 -6.1145 C.3 1 noname 0.0353 6 C4 7.8931 4.2145 -4.5596 C.3 1 noname 0.0034 7 C5 3.9062 3.1136 -3.8416 C.2 1 noname 0.1075 8 C6 5.1047 2.1960 -1.9124 C.2 1 noname 0.0738 9 C7 4.6961 4.0871 -5.9147 C.3 1 noname 0.0843 10 C8 7.3443 5.4544 -3.8509 C.3 1 noname -0.0519 11 O2 3.7377 3.2569 -5.2123 O.3 1 noname -0.2253 12 N2 2.8488 3.4052 -3.0052 N.2 1 noname -0.2068 13 N3 4.0085 2.4707 -1.1817 N.2 1 noname -0.2356 14 C9 6.2099 1.5711 -1.3466 C.2 1 noname -0.0255 15 C10 4.1246 4.4847 -7.2771 C.3 1 noname -0.0342 16 C11 4.9686 5.3029 -5.0266 C.3 1 noname -0.0342 17 C12 2.8897 3.1017 -1.6630 C.2 1 noname 0.1040 18 C13 6.1960 1.2179 -0.0023 C.2 1 noname -0.0196 19 C14 7.3289 1.2994 -2.1251 C.2 1 noname -0.0196 20 N4 1.8605 3.4007 -0.7922 N.3 1 noname -0.0527 21 C15 7.3012 0.5930 0.5635 C.2 1 noname -0.0228 22 C16 8.4341 0.6745 -1.5593 C.2 1 noname -0.0228 23 C17 1.0773 4.6367 -0.9477 C.3 1 noname 0.0325 24 C18 1.6128 2.4306 0.2828 C.3 1 noname 0.0325 25 C19 8.4202 0.3213 -0.2150 C.2 1 noname -0.0057 26 C20 0.3671 5.0484 0.3977 C.3 1 noname 0.0713 27 C21 0.8972 3.0876 1.5061 C.3 1 noname 0.0713 28 N5 9.4856 -0.2812 0.3305 N.3 1 noname -0.1119 29 O3 1.1461 4.5160 1.4986 O.3 1 noname -0.3721 30 C22 -0.9868 4.3387 0.6035 C.3 1 noname -0.0229 31 C23 -0.6281 3.0272 1.3360 C.3 1 noname -0.0229 32 C24 10.2692 -1.0663 -0.4212 C.2 1 noname 0.1293 33 O4 11.2631 -1.6283 0.0876 O.2 1 noname -0.2325 34 O5 9.9853 -1.2503 -1.7282 O.3 1 noname -0.1864 35 C25 10.8157 -2.0823 -2.5248 C.3 1 noname 0.0835 36 C26 10.2766 -2.1202 -3.9562 C.3 1 noname 0.0753 37 O6 11.1070 -2.9522 -4.7528 O.3 1 noname -0.3909 38 C27 8.8519 -2.6778 -3.9499 C.3 1 noname -0.0367 39 H1 6.6355 3.9582 -6.8133 H 1 noname 0.0465 40 H2 5.8261 2.3190 -6.3417 H 1 noname 0.0465 41 H3 8.5256 3.6731 -3.8560 H 1 noname 0.0433 42 H4 8.2930 4.5241 -5.5252 H 1 noname 0.0433 43 H5 7.4066 5.3136 -2.7718 H 1 noname 0.0243 44 H6 7.9314 6.3268 -4.1380 H 1 noname 0.0243 45 H7 6.3038 5.6063 -4.1380 H 1 noname 0.0243 46 H8 3.8855 3.5868 -7.8469 H 1 noname 0.0260 47 H9 3.2198 5.0753 -7.1332 H 1 noname 0.0260 48 H10 4.8612 5.0753 -7.8218 H 1 noname 0.0260 49 H11 4.9029 5.0096 -3.9789 H 1 noname 0.0260 50 H12 5.9670 5.6879 -5.2342 H 1 noname 0.0260 51 H13 4.2301 6.0773 -5.2342 H 1 noname 0.0260 52 H14 5.3185 1.4310 0.6081 H 1 noname 0.0630 53 H15 7.3398 1.5764 -3.1793 H 1 noname 0.0630 54 H16 7.2903 0.3160 1.6177 H 1 noname 0.0639 55 H17 9.3116 0.4614 -2.1697 H 1 noname 0.0639 56 H18 1.8103 5.4087 -1.1818 H 1 noname 0.0462 57 H19 0.2977 4.3890 -1.6682 H 1 noname 0.0462 58 H20 0.9237 1.7022 -0.1447 H 1 noname 0.0462 59 H21 2.6019 2.1154 0.6151 H 1 noname 0.0462 60 H22 0.2781 6.1345 0.4232 H 1 noname 0.0616 61 H23 1.2636 2.6229 2.4215 H 1 noname 0.0616 62 H24 9.6980 -0.1435 1.3083 H 1 noname 0.1395 63 H25 -1.5829 4.9483 1.2826 H 1 noname 0.0294 64 H26 -1.3783 4.0762 -0.3793 H 1 noname 0.0294 65 H27 -0.8553 2.1969 0.6674 H 1 noname 0.0294 66 H28 -1.0750 3.0649 2.3294 H 1 noname 0.0294 67 H29 11.7882 -1.5904 -2.5432 H 1 noname 0.0600 68 H30 10.7184 -3.0817 -2.1008 H 1 noname 0.0600 69 H31 10.3169 -1.1361 -4.4229 H 1 noname 0.0621 70 H32 11.6529 -3.4991 -4.1831 H 1 noname 0.2105 71 H33 8.5174 -2.8087 -2.9208 H 1 noname 0.0257 72 H34 8.1872 -1.9822 -4.4623 H 1 noname 0.0257 73 H35 8.8359 -3.6398 -4.4623 H 1 noname 0.0257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 36 35 1 41 36 37 1 42 36 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 10 43 1 48 10 44 1 49 10 45 1 50 15 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 16 51 1 56 18 52 1 57 19 53 1 58 21 54 1 59 22 55 1 60 23 56 1 61 23 57 1 62 24 58 1 63 24 59 1 64 26 60 1 65 27 61 1 66 28 62 1 67 30 63 1 68 30 64 1 69 31 65 1 70 31 66 1 71 35 67 1 72 35 68 1 73 36 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 38 73 1 @SUBSTRUCTURE 1 noname 1