@MOLECULE 67998300 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.4605 -1.2550 -2.9488 O.3 1 noname -0.3897 2 O2 -2.5863 -4.0857 0.0065 O.2 1 noname -0.2953 3 N1 -0.0474 -3.2223 2.3394 N.3 1 noname -0.1262 4 N2 -3.6795 -3.3881 4.4307 N.2 1 noname -0.2768 5 N3 -2.2762 -3.7553 6.3490 N.3 1 noname -0.0266 6 N4 -3.9959 -2.6118 0.6627 N.3 1 noname -0.0862 7 C1 -0.4557 -1.4589 0.6989 C.3 1 noname -0.0223 8 C2 1.5543 -3.0231 0.2828 C.3 1 noname -0.0223 9 C3 0.7114 -1.4214 -1.5611 C.3 1 noname 0.0658 10 C4 1.9136 -0.4916 0.5123 C.3 1 noname -0.0380 11 C5 0.1447 -2.8878 0.9673 C.3 1 noname 0.0172 12 C6 -0.6575 -1.2831 -0.8290 C.3 1 noname -0.0198 13 C7 1.3568 -2.8160 -1.2634 C.3 1 noname -0.0198 14 C8 2.5170 -1.9042 0.7962 C.3 1 noname -0.0458 15 C9 0.5374 -0.3603 1.2271 C.3 1 noname -0.0458 16 C10 1.6802 -0.3155 -1.0297 C.3 1 noname -0.0212 17 C11 -1.2818 -3.3426 2.9425 C.2 1 noname 0.0268 18 C12 -1.2848 -3.4457 4.3566 C.2 1 noname -0.0365 19 C13 -2.5775 -3.3360 2.2906 C.2 1 noname -0.0247 20 C14 -2.4853 -3.5513 5.0455 C.2 1 noname 0.0892 21 C15 -0.2982 -3.4935 5.3368 C.2 1 noname -0.0341 22 C16 -3.7311 -3.1989 3.1016 C.2 1 noname 0.0300 23 C17 -2.9731 -3.4238 0.9628 C.2 1 noname 0.0109 24 C18 -0.9495 -3.6894 6.5586 C.2 1 noname -0.1148 25 H1 -1.3961 -1.2741 1.2083 H 1 noname 0.0320 26 H2 2.0155 -4.0002 0.4430 H 1 noname 0.0320 27 H3 2.5794 0.2778 0.9008 H 1 noname 0.0304 28 H4 -0.3840 -3.7074 0.4987 H 1 noname 0.0474 29 H5 -1.3441 -2.0464 -1.1950 H 1 noname 0.0299 30 H6 -1.0781 -0.2994 -1.0378 H 1 noname 0.0299 31 H7 0.7153 -3.6046 -1.6566 H 1 noname 0.0299 32 H8 2.3202 -2.8875 -1.7682 H 1 noname 0.0299 33 H9 2.6739 -2.0235 1.8683 H 1 noname 0.0273 34 H10 3.4804 -2.0022 0.2957 H 1 noname 0.0273 35 H11 0.1211 0.6285 1.0348 H 1 noname 0.0273 36 H12 0.6777 -0.4850 2.3008 H 1 noname 0.0273 37 H13 1.2502 0.6674 -1.2222 H 1 noname 0.0298 38 H14 2.6372 -0.4024 -1.5443 H 1 noname 0.0298 39 H15 0.5294 -2.6706 2.8905 H 1 noname 0.1285 40 H16 1.3019 -1.3357 -3.4448 H 1 noname 0.2108 41 H17 0.7063 -3.3885 5.2130 H 1 noname 0.0644 42 H18 -4.6638 -2.9791 2.7125 H 1 noname 0.0848 43 H19 -2.9493 -3.9422 7.0216 H 1 noname 0.1537 44 H20 -0.5041 -3.7712 7.4684 H 1 noname 0.0789 45 H21 -4.3801 -2.0422 1.3475 H 1 noname 0.1274 46 H22 -4.3521 -2.5935 -0.2394 H 1 noname 0.1274 @BOND 1 1 9 1 2 1 40 1 3 2 23 2 4 3 11 1 5 3 17 1 6 3 39 1 7 4 20 2 8 4 22 1 9 5 20 1 10 5 24 1 11 5 43 1 12 6 23 1 13 6 45 1 14 6 46 1 15 7 11 1 16 7 12 1 17 7 15 1 18 7 25 1 19 8 11 1 20 8 13 1 21 8 14 1 22 8 26 1 23 9 12 1 24 9 13 1 25 9 16 1 26 10 14 1 27 10 15 1 28 10 16 1 29 10 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 18 2 42 17 19 1 43 18 20 1 44 18 21 1 45 19 22 2 46 19 23 1 47 21 24 2 48 21 41 1 49 22 42 1 50 24 44 1 @SUBSTRUCTURE 1 noname 1