@MOLECULE 72941787 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.2911 2.7570 -3.1113 O.2 1 noname -0.2933 2 N1 0.5254 -1.0000 -0.5965 N.3 1 noname -0.3002 3 N2 2.6944 2.3560 -1.1220 N.3 1 noname -0.0616 4 C1 -0.0884 0.2022 -1.1938 C.3 1 noname 0.0112 5 C2 1.9490 -0.8929 -0.9728 C.3 1 noname 0.0112 6 C3 1.8830 1.5720 -0.1131 C.3 1 noname 0.0207 7 C4 0.3248 1.4336 -0.3262 C.3 1 noname -0.0212 8 C5 2.5878 0.1793 -0.0347 C.3 1 noname -0.0212 9 C6 0.4904 0.1729 -2.6232 C.3 1 noname -0.0360 10 C7 1.8651 -0.5181 -2.4699 C.3 1 noname -0.0360 11 C8 -0.0515 -2.1964 -1.2074 C.3 1 noname -0.0127 12 C9 3.6993 3.2551 -0.4724 C.3 1 noname 0.0323 13 C10 1.9594 3.1697 -2.1389 C.2 1 noname 0.0227 14 C11 3.2195 4.5845 -0.7743 C.2 1 noname -0.0011 15 C12 2.1935 4.5311 -1.7480 C.2 1 noname 0.0101 16 C13 1.6548 5.6924 -2.3643 C.2 1 noname -0.0056 17 C14 3.7844 5.8165 -0.3457 C.2 1 noname -0.0324 18 C15 2.2716 6.9242 -1.9992 C.2 1 noname -0.0276 19 C16 3.3120 6.9858 -1.0126 C.2 1 noname -0.0289 20 C17 0.9756 5.5865 -3.5724 C.2 1 noname -0.0366 21 C18 1.8535 8.0981 -2.6149 C.2 1 noname -0.0459 22 C19 0.8980 6.6820 -4.4244 C.2 1 noname -0.0554 23 C20 1.1661 7.9790 -3.8624 C.2 1 noname -0.0567 24 H1 -1.1748 0.1204 -1.2166 H 1 noname 0.0467 25 H2 2.4716 -1.8396 -0.8464 H 1 noname 0.0467 26 H3 1.9605 2.0137 0.8851 H 1 noname 0.0473 27 H4 -0.1708 1.3779 0.6430 H 1 noname 0.0298 28 H5 -0.0664 2.3464 -0.7752 H 1 noname 0.0298 29 H6 2.5685 -0.1803 0.9941 H 1 noname 0.0298 30 H7 3.6412 0.3067 -0.2841 H 1 noname 0.0298 31 H8 -0.1515 -0.4330 -3.2627 H 1 noname 0.0283 32 H9 0.5623 1.1638 -3.0714 H 1 noname 0.0283 33 H10 1.8849 -1.4257 -3.0733 H 1 noname 0.0283 34 H11 2.6995 0.1375 -2.7189 H 1 noname 0.0283 35 H12 0.4018 -3.0842 -0.7664 H 1 noname 0.0394 36 H13 -1.1270 -2.2118 -1.0311 H 1 noname 0.0394 37 H14 0.1406 -2.1852 -2.2803 H 1 noname 0.0394 38 H15 3.6827 3.0991 0.6063 H 1 noname 0.0486 39 H16 4.7251 3.1194 -0.8150 H 1 noname 0.0486 40 H17 4.4852 5.8618 0.3941 H 1 noname 0.0626 41 H18 3.7246 7.8897 -0.7821 H 1 noname 0.0629 42 H19 0.5341 4.7049 -3.8337 H 1 noname 0.0629 43 H20 2.0303 9.0096 -2.1926 H 1 noname 0.0629 44 H21 0.6601 6.5707 -5.4100 H 1 noname 0.0622 45 H22 0.8641 8.8183 -4.3571 H 1 noname 0.0622 @BOND 1 1 13 2 2 2 4 1 3 2 5 1 4 2 11 1 5 3 6 1 6 3 12 1 7 3 13 1 8 4 7 1 9 4 9 1 10 4 24 1 11 5 8 1 12 5 10 1 13 5 25 1 14 6 7 1 15 6 8 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 29 1 20 8 30 1 21 9 10 1 22 9 31 1 23 9 32 1 24 10 33 1 25 10 34 1 26 11 35 1 27 11 36 1 28 11 37 1 29 12 14 1 30 12 38 1 31 12 39 1 32 13 15 1 33 14 15 2 34 14 17 1 35 15 16 1 36 16 18 1 37 16 20 2 38 17 19 2 39 17 40 1 40 18 19 1 41 18 21 2 42 19 41 1 43 20 22 1 44 20 42 1 45 21 23 1 46 21 43 1 47 22 23 2 48 22 44 1 49 23 45 1 @SUBSTRUCTURE 1 noname 1