@MOLECULE 68523775 61 62 1 SMALL USER_CHARGES @ATOM 1 O1 4.2877 1.6551 0.6082 O.2 1 noname -0.2883 2 O2 3.4919 -0.8391 1.1638 O.3 1 noname -0.2138 3 O3 3.0536 -1.5667 3.2072 O.2 1 noname -0.2493 4 O4 5.8768 4.5489 0.4681 O.3 1 noname -0.2002 5 O5 4.6368 4.7118 2.3889 O.2 1 noname -0.2476 6 N1 3.6268 1.7380 2.7639 N.3 1 noname -0.0531 7 N2 2.3085 4.2649 0.8058 N.3 1 noname -0.2949 8 C1 3.4216 1.4676 5.1577 C.3 1 noname -0.0232 9 C2 3.3764 2.4872 3.9843 C.3 1 noname 0.0209 10 C3 4.4796 0.4496 4.6510 C.3 1 noname -0.0231 11 C4 4.3270 0.4937 3.0923 C.3 1 noname 0.1034 12 C5 2.0124 0.8667 5.5248 C.3 1 noname -0.0488 13 C6 2.1362 3.4306 4.1484 C.3 1 noname -0.0367 14 C7 0.9008 1.1694 4.4771 C.3 1 noname -0.0529 15 C8 0.7802 2.6744 4.1269 C.3 1 noname -0.0518 16 C9 3.4181 2.0757 1.4130 C.2 1 noname 0.0551 17 C10 3.6142 -0.6918 2.5113 C.2 1 noname 0.1441 18 C11 2.2579 2.7853 0.7574 C.3 1 noname 0.0794 19 C12 1.8827 2.4231 -0.7009 C.3 1 noname -0.0412 20 C13 3.4903 5.0683 0.3680 C.3 1 noname 0.0945 21 C14 3.2304 6.5572 0.6555 C.3 1 noname -0.0284 22 C15 4.7049 4.7432 1.1310 C.2 1 noname 0.1497 23 C16 2.0154 7.1802 -0.0391 C.3 1 noname -0.0541 24 C17 1.9539 8.6734 0.2874 C.3 1 noname -0.0653 25 C18 7.1256 4.5227 1.1569 C.3 1 noname 0.0617 26 C19 7.9018 3.2037 1.0138 C.3 1 noname -0.0383 27 C20 7.9127 5.7703 0.7369 C.3 1 noname -0.0383 28 H1 3.8184 1.9571 6.0525 H 1 noname 0.0319 29 H2 4.2575 3.1109 4.1604 H 1 noname 0.0475 30 H3 4.3707 -0.5515 5.1002 H 1 noname 0.0291 31 H4 5.4852 0.7982 4.9374 H 1 noname 0.0291 32 H5 5.3340 0.5165 2.6525 H 1 noname 0.0580 33 H6 1.6999 1.2824 6.4946 H 1 noname 0.0270 34 H7 2.0683 -0.2216 5.6310 H 1 noname 0.0270 35 H8 2.1659 4.2404 3.4543 H 1 noname 0.0283 36 H9 2.2263 3.9327 5.1346 H 1 noname 0.0283 37 H10 -0.0471 0.7993 4.8523 H 1 noname 0.0267 38 H11 1.1236 0.6031 3.5739 H 1 noname 0.0267 39 H12 0.0901 3.1666 4.8263 H 1 noname 0.0267 40 H13 0.3179 2.7765 3.1483 H 1 noname 0.0267 41 H14 1.3397 2.4342 1.2122 H 1 noname 0.0559 42 H15 1.9683 4.5936 1.7083 H 1 noname 0.1237 43 H16 1.8288 1.3393 -0.8037 H 1 noname 0.0251 44 H17 0.9147 2.8600 -0.9462 H 1 noname 0.0251 45 H18 2.6406 2.8151 -1.3791 H 1 noname 0.0251 46 H19 2.9841 -1.5788 0.7652 H 1 noname 0.2213 47 H20 3.6479 4.9443 -0.7110 H 1 noname 0.0574 48 H21 3.1522 6.7111 1.7317 H 1 noname 0.0288 49 H22 4.1026 7.1293 0.3393 H 1 noname 0.0288 50 H23 1.1061 6.6935 0.3134 H 1 noname 0.0264 51 H24 2.0998 7.0382 -1.1165 H 1 noname 0.0264 52 H25 1.0898 9.1180 -0.2063 H 1 noname 0.0230 53 H26 1.8646 8.8062 1.3655 H 1 noname 0.0230 54 H27 2.8636 9.1600 -0.0645 H 1 noname 0.0230 55 H28 6.9033 4.6543 2.2158 H 1 noname 0.0603 56 H29 8.8379 3.2710 1.5682 H 1 noname 0.0257 57 H30 7.3024 2.3845 1.4110 H 1 noname 0.0257 58 H31 8.1156 3.0202 -0.0392 H 1 noname 0.0257 59 H32 8.8758 5.7811 1.2472 H 1 noname 0.0257 60 H33 7.3488 6.6634 1.0062 H 1 noname 0.0257 61 H34 8.0729 5.7530 -0.3411 H 1 noname 0.0257 @BOND 1 1 16 2 2 2 17 1 3 2 46 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 42 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 28 1 18 9 13 1 19 9 29 1 20 10 11 1 21 10 30 1 22 10 31 1 23 11 17 1 24 11 32 1 25 12 14 1 26 12 33 1 27 12 34 1 28 13 15 1 29 13 35 1 30 13 36 1 31 14 15 1 32 14 37 1 33 14 38 1 34 15 39 1 35 15 40 1 36 16 18 1 37 18 19 1 38 18 41 1 39 19 43 1 40 19 44 1 41 19 45 1 42 20 21 1 43 20 22 1 44 20 47 1 45 21 23 1 46 21 48 1 47 21 49 1 48 23 24 1 49 23 50 1 50 23 51 1 51 24 52 1 52 24 53 1 53 24 54 1 54 25 26 1 55 25 27 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 60 27 59 1 61 27 60 1 62 27 61 1 @SUBSTRUCTURE 1 noname 1