@MOLECULE 72941794 57 58 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 -0.2533 3 N1 -0.0930 0.3515 3.8199 N.3 1 noname -0.3089 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 0.0030 6 C3 -0.0838 1.5170 0.6456 C.3 1 noname 0.0067 7 C4 -0.3377 -0.9297 3.1438 C.3 1 noname 0.0033 8 C5 0.6564 -0.3262 -0.7649 C.2 1 noname -0.0405 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 0.1433 14 C11 -0.6419 0.3006 5.1740 C.3 1 noname -0.0136 15 C12 1.3461 0.6005 3.8864 C.3 1 noname -0.0136 16 C13 -0.6361 3.9532 -0.0189 C.2 1 noname -0.0563 17 C14 -1.4253 2.1940 -1.4417 C.2 1 noname -0.0563 18 C15 2.9812 -0.5573 -1.6471 C.2 1 noname -0.0580 19 C16 1.1525 -0.4395 -3.2137 C.2 1 noname -0.0580 20 C17 -3.0572 1.1820 1.6532 C.3 1 noname 0.0334 21 C18 2.5309 -0.5026 -2.9683 C.2 1 noname -0.0610 22 C19 -0.9629 4.8951 -1.0256 C.2 1 noname -0.0603 23 C20 -1.6797 3.0996 -2.4785 C.2 1 noname -0.0603 24 C21 -3.2226 0.7458 3.1113 C.3 1 noname -0.0468 25 C22 -1.4169 4.4580 -2.2812 C.2 1 noname -0.0616 26 C23 -3.3845 1.9819 3.9982 C.3 1 noname -0.0649 27 H1 1.2247 -0.6993 1.9244 H 1 noname 0.0346 28 H2 -0.2852 1.7743 1.6855 H 1 noname 0.0349 29 H3 0.9862 1.7240 0.6265 H 1 noname 0.0349 30 H4 -1.4077 -1.1373 3.1349 H 1 noname 0.0434 31 H5 0.1736 -1.6986 3.7229 H 1 noname 0.0434 32 H6 0.4491 -3.0473 2.3041 H 1 noname 0.0235 33 H7 -0.9085 -2.7660 1.1878 H 1 noname 0.0235 34 H8 0.7635 -2.7483 0.5778 H 1 noname 0.0235 35 H9 2.4778 -0.4812 0.3379 H 1 noname 0.0626 36 H10 -0.7438 -0.4377 -2.3867 H 1 noname 0.0626 37 H11 1.5275 1.5511 4.3881 H 1 noname 0.0394 38 H12 1.7553 0.6385 2.8769 H 1 noname 0.0394 39 H13 1.8283 -0.2024 4.4439 H 1 noname 0.0394 40 H14 -0.4604 1.2511 5.6756 H 1 noname 0.0394 41 H15 -1.7148 0.1149 5.1244 H 1 noname 0.0394 42 H16 -0.1596 -0.5024 5.7315 H 1 noname 0.0394 43 H17 -0.3149 4.3147 0.8821 H 1 noname 0.0625 44 H18 -1.7560 1.2612 -1.5930 H 1 noname 0.0625 45 H19 3.9787 -0.6585 -1.4568 H 1 noname 0.0622 46 H20 0.8184 -0.4224 -4.1772 H 1 noname 0.0622 47 H21 -3.9129 1.7884 1.3561 H 1 noname 0.0372 48 H22 -2.1549 1.7935 1.6531 H 1 noname 0.0372 49 H23 3.1964 -0.5286 -3.7455 H 1 noname 0.0622 50 H24 -0.8512 5.8969 -0.8618 H 1 noname 0.0622 51 H25 -2.0521 2.7603 -3.3666 H 1 noname 0.0622 52 H26 -4.1060 0.1141 3.2036 H 1 noname 0.0269 53 H27 -2.3414 0.1863 3.4253 H 1 noname 0.0269 54 H28 -1.5854 5.1189 -3.0383 H 1 noname 0.0622 55 H29 -3.5022 1.6713 5.0364 H 1 noname 0.0230 56 H30 -4.2657 2.5415 3.6842 H 1 noname 0.0230 57 H31 -2.5010 2.6136 3.9059 H 1 noname 0.0230 @BOND 1 4 1 1 2 1 13 1 3 2 13 2 4 3 7 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 7 1 11 5 9 1 12 5 27 1 13 6 10 1 14 6 28 1 15 6 29 1 16 7 30 1 17 7 31 1 18 8 11 2 19 8 12 1 20 9 32 1 21 9 33 1 22 9 34 1 23 10 16 2 24 10 17 1 25 11 18 1 26 11 35 1 27 12 19 2 28 12 36 1 29 13 20 1 30 14 40 1 31 14 41 1 32 14 42 1 33 15 37 1 34 15 38 1 35 15 39 1 36 16 22 1 37 16 43 1 38 17 23 2 39 17 44 1 40 18 21 2 41 18 45 1 42 19 21 1 43 19 46 1 44 20 24 1 45 20 47 1 46 20 48 1 47 21 49 1 48 22 25 2 49 22 50 1 50 23 25 1 51 23 51 1 52 24 26 1 53 24 52 1 54 24 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @SUBSTRUCTURE 1 noname 1