@MOLECULE DB01182 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0398 -1.9419 -1.4851 O.2 1 noname -0.2946 2 C1 -0.8927 -1.1351 -0.5253 C.2 1 noname 0.1056 3 C2 0.2147 -0.2109 -0.5435 C.2 1 noname 0.0076 4 C3 -1.9652 -1.1260 0.4917 C.3 1 noname 0.0149 5 C4 1.1458 0.0964 0.5533 C.2 1 noname 0.0364 6 C5 0.3603 0.4765 -1.7994 C.2 1 noname -0.0125 7 C6 -2.3283 -2.5607 0.9500 C.3 1 noname -0.0206 8 O2 1.1736 -0.3370 1.8774 O.3 1 noname -0.2662 9 C7 2.1668 1.0800 0.3466 C.2 1 noname -0.0193 10 C8 1.3803 1.4502 -1.9677 C.2 1 noname -0.0608 11 C9 -2.8837 -2.7068 2.3000 C.2 1 noname -0.0547 12 C10 0.8931 -1.7012 2.2016 C.3 1 noname 0.0806 13 C11 2.2711 1.7543 -0.9047 C.2 1 noname -0.0342 14 C12 -3.8966 -3.7074 2.4649 C.2 1 noname -0.0571 15 C13 -2.4084 -1.9339 3.4207 C.2 1 noname -0.0571 16 C14 0.9935 -1.8965 3.7158 C.3 1 noname 0.0904 17 C15 -4.4548 -3.9362 3.7618 C.2 1 noname -0.0605 18 C16 -2.9619 -2.1418 4.7139 C.2 1 noname -0.0605 19 O3 0.7150 -3.2512 4.0377 O.3 1 noname -0.3892 20 C17 2.4064 -1.5414 4.1833 C.3 1 noname 0.0236 21 C18 -3.9745 -3.1430 4.8553 C.2 1 noname -0.0616 22 N1 2.5023 -1.7281 5.6301 N.3 1 noname -0.3140 23 C19 3.8524 -1.3887 6.0768 C.3 1 noname -0.0050 24 C20 3.9527 -1.5840 7.5910 C.3 1 noname -0.0435 25 C21 5.3656 -1.2288 8.0585 C.3 1 noname -0.0642 26 H1 -1.5434 -0.6097 1.3541 H 1 noname 0.0353 27 H2 -2.8409 -0.7180 -0.0131 H 1 noname 0.0353 28 H3 -0.3088 0.2574 -2.6315 H 1 noname 0.0631 29 H4 -3.1332 -2.8957 0.2957 H 1 noname 0.0320 30 H5 -1.3908 -3.1154 0.9886 H 1 noname 0.0320 31 H6 2.8685 1.3167 1.1464 H 1 noname 0.0650 32 H7 1.4804 1.9688 -2.9212 H 1 noname 0.0622 33 H8 -0.1445 -1.8642 1.9103 H 1 noname 0.0599 34 H9 1.6881 -2.2828 1.7348 H 1 noname 0.0599 35 H10 3.0414 2.5116 -1.0505 H 1 noname 0.0623 36 H11 -4.2399 -4.2901 1.6101 H 1 noname 0.0625 37 H12 -1.6252 -1.1873 3.2893 H 1 noname 0.0625 38 H13 0.2406 -1.3110 4.2435 H 1 noname 0.0638 39 H14 -5.2242 -4.6934 3.9126 H 1 noname 0.0622 40 H15 -2.6220 -1.5545 5.5669 H 1 noname 0.0622 41 H16 0.6935 -3.3555 4.9918 H 1 noname 0.2106 42 H17 3.0907 -2.2654 3.7411 H 1 noname 0.0455 43 H18 2.5526 -0.4756 4.0078 H 1 noname 0.0455 44 H19 -4.4010 -3.3095 5.8444 H 1 noname 0.0622 45 H20 1.7520 -2.0428 6.2285 H 1 noname 0.1223 46 H21 4.5155 -2.1149 5.6069 H 1 noname 0.0427 47 H22 3.9773 -0.3251 5.8736 H 1 noname 0.0427 48 H23 3.2788 -0.8589 8.0472 H 1 noname 0.0277 49 H24 3.8169 -2.6488 7.7806 H 1 noname 0.0277 50 H25 5.3966 -1.2211 9.1480 H 1 noname 0.0231 51 H26 6.0704 -1.9693 7.6803 H 1 noname 0.0231 52 H27 5.6364 -0.2431 7.6803 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 8 12 1 12 9 13 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 14 17 1 18 15 18 2 19 16 19 1 20 16 20 1 21 17 21 2 22 18 21 1 23 20 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 4 26 1 28 4 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 9 31 1 33 10 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 24 49 1 51 25 50 1 52 25 51 1 53 25 52 1 @SUBSTRUCTURE 1 noname 1