@MOLECULE 76956082 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6660 -0.4035 0.1555 O.3 1 noname -0.1984 2 O2 -3.9766 -0.4331 0.3480 O.2 1 noname -0.2534 3 N1 -0.0930 0.3515 3.8199 N.3 1 noname -0.3300 4 C1 -0.2616 -0.0599 0.4424 C.3 1 noname 0.1106 5 C2 0.2072 -0.9758 1.7011 C.3 1 noname 0.0026 6 C3 -0.0838 1.5170 0.6456 C.3 1 noname 0.0067 7 C4 0.6564 -0.3262 -0.7649 C.2 1 noname -0.0405 8 C5 -0.3377 -0.9297 3.1438 C.3 1 noname -0.0019 9 C6 0.1215 -2.4970 1.4220 C.3 1 noname -0.0582 10 C7 -0.7237 2.5521 -0.2656 C.2 1 noname -0.0536 11 C8 2.0682 -0.4604 -0.5859 C.2 1 noname -0.0477 12 C9 0.2382 -0.4095 -2.1334 C.2 1 noname -0.0477 13 C10 -2.8909 0.0562 0.6955 C.2 1 noname 0.1432 14 C11 -0.6361 3.9532 -0.0189 C.2 1 noname -0.0563 15 C12 -1.4253 2.1940 -1.4417 C.2 1 noname -0.0563 16 C13 2.9812 -0.5573 -1.6471 C.2 1 noname -0.0580 17 C14 1.1525 -0.4395 -3.2137 C.2 1 noname -0.0580 18 C15 -3.0572 1.1820 1.6532 C.3 1 noname 0.0309 19 C16 2.5309 -0.5026 -2.9683 C.2 1 noname -0.0610 20 C17 -0.9629 4.8951 -1.0256 C.2 1 noname -0.0603 21 C18 -1.6797 3.0996 -2.4785 C.2 1 noname -0.0603 22 C19 -1.4169 4.4580 -2.2812 C.2 1 noname -0.0616 23 C20 -3.2226 0.7458 3.1113 C.3 1 noname -0.0560 24 H1 1.2247 -0.6993 1.9244 H 1 noname 0.0346 25 H2 -0.2852 1.7743 1.6855 H 1 noname 0.0349 26 H3 0.9862 1.7240 0.6265 H 1 noname 0.0349 27 H4 -1.4077 -1.1373 3.1349 H 1 noname 0.0429 28 H5 0.1736 -1.6986 3.7229 H 1 noname 0.0429 29 H6 0.4491 -3.0473 2.3041 H 1 noname 0.0235 30 H7 -0.9085 -2.7660 1.1878 H 1 noname 0.0235 31 H8 0.7635 -2.7483 0.5778 H 1 noname 0.0235 32 H9 2.4778 -0.4812 0.3379 H 1 noname 0.0626 33 H10 -0.7438 -0.4377 -2.3867 H 1 noname 0.0626 34 H11 -0.4767 0.3159 4.7665 H 1 noname 0.1184 35 H12 -0.5452 1.1044 3.2972 H 1 noname 0.1184 36 H13 -0.3149 4.3147 0.8821 H 1 noname 0.0625 37 H14 -1.7560 1.2612 -1.5930 H 1 noname 0.0625 38 H15 3.9787 -0.6585 -1.4568 H 1 noname 0.0622 39 H16 0.8184 -0.4224 -4.1772 H 1 noname 0.0622 40 H17 -3.9129 1.7884 1.3561 H 1 noname 0.0369 41 H18 -2.1353 1.7636 1.6470 H 1 noname 0.0369 42 H19 3.1964 -0.5286 -3.7455 H 1 noname 0.0622 43 H20 -0.8512 5.8969 -0.8618 H 1 noname 0.0622 44 H21 -2.0521 2.7603 -3.3666 H 1 noname 0.0622 45 H22 -1.5854 5.1189 -3.0383 H 1 noname 0.0622 46 H23 -3.3379 1.6264 3.7432 H 1 noname 0.0236 47 H24 -4.1060 0.1141 3.2036 H 1 noname 0.0236 48 H25 -2.3414 0.1863 3.4253 H 1 noname 0.0236 @BOND 1 4 1 1 2 1 13 1 3 2 13 2 4 3 8 1 5 3 34 1 6 3 35 1 7 4 5 1 8 4 6 1 9 4 7 1 10 5 8 1 11 5 9 1 12 5 24 1 13 6 10 1 14 6 25 1 15 6 26 1 16 7 11 2 17 7 12 1 18 8 27 1 19 8 28 1 20 9 29 1 21 9 30 1 22 9 31 1 23 10 14 2 24 10 15 1 25 11 16 1 26 11 32 1 27 12 17 2 28 12 33 1 29 13 18 1 30 14 20 1 31 14 36 1 32 15 21 2 33 15 37 1 34 16 19 2 35 16 38 1 36 17 19 1 37 17 39 1 38 18 23 1 39 18 40 1 40 18 41 1 41 19 42 1 42 20 22 2 43 20 43 1 44 21 22 1 45 21 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 @SUBSTRUCTURE 1 noname 1