@MOLECULE 119025985 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5980 -5.7931 -0.1298 O.2 1 noname -0.2926 2 O2 2.0489 3.8379 -1.1289 O.2 1 noname -0.2692 3 N1 1.5275 -2.9420 2.4806 N.3 1 noname -0.2978 4 N2 0.8424 1.9510 -0.6204 N.3 1 noname -0.2034 5 N3 1.5754 -6.0502 0.5356 N.3 1 noname -0.0680 6 C1 1.3649 -2.4555 1.0487 C.3 1 noname 0.0390 7 C2 -0.1050 -2.3667 0.7385 C.2 1 noname -0.0336 8 C3 2.2827 -1.2316 0.6625 C.3 1 noname 0.0297 9 C4 -0.2874 -4.6145 1.7728 C.3 1 noname 0.0643 10 C5 0.6170 -4.0427 2.9040 C.3 1 noname 0.0132 11 C6 1.5357 -0.0662 0.1733 C.2 1 noname -0.0108 12 C7 -0.6836 -1.2006 0.2030 C.2 1 noname -0.0189 13 C8 0.1757 -0.1109 -0.0271 C.2 1 noname -0.0061 14 C9 -0.8695 -3.4301 1.1178 C.2 1 noname -0.0507 15 C10 -0.2510 1.1238 -0.5210 C.2 1 noname -0.0188 16 C11 1.9104 1.2314 -0.1712 C.2 1 noname -0.0398 17 C12 1.4229 -1.9344 3.5857 C.3 1 noname -0.0127 18 C13 0.2948 -5.5236 0.7291 C.2 1 noname 0.0459 19 C14 -2.0625 -0.9915 -0.0295 C.2 1 noname -0.0412 20 C15 -1.6214 1.2673 -0.8215 C.2 1 noname -0.0271 21 C16 -2.5185 0.2128 -0.5577 C.2 1 noname -0.0452 22 C17 0.9359 3.2522 -1.0972 C.2 1 noname 0.1287 23 C18 2.0252 -6.3267 -0.7855 C.3 1 noname 0.0029 24 C19 2.6481 -6.4326 1.4150 C.3 1 noname 0.0029 25 C20 -0.1578 4.0897 -1.6323 C.3 1 noname 0.0224 26 C21 2.7818 -6.2350 2.9396 C.3 1 noname -0.0519 27 C22 2.7212 -5.0896 -1.3566 C.3 1 noname -0.0519 28 C23 -0.7761 4.9078 -0.4967 C.3 1 noname -0.0568 29 H1 1.7883 -3.2191 0.3845 H 1 noname 0.0521 30 H2 2.8840 -0.9421 1.5243 H 1 noname 0.0336 31 H3 2.9867 -1.5003 -0.1251 H 1 noname 0.0336 32 H4 -1.1154 -5.1663 2.2511 H 1 noname 0.0454 33 H5 -0.0067 -3.7009 3.7300 H 1 noname 0.0441 34 H6 1.1991 -4.8351 3.3746 H 1 noname 0.0441 35 H7 -1.8519 -3.4409 0.9968 H 1 noname 0.0588 36 H8 2.8747 1.5683 -0.1116 H 1 noname 0.0799 37 H9 1.5604 -2.4323 4.5455 H 1 noname 0.0394 38 H10 0.4395 -1.4650 3.5575 H 1 noname 0.0394 39 H11 2.1925 -1.1733 3.4576 H 1 noname 0.0394 40 H12 -2.7610 -1.7054 0.1831 H 1 noname 0.0629 41 H13 -1.9931 2.1099 -1.2409 H 1 noname 0.0642 42 H14 -3.5095 0.3106 -0.7268 H 1 noname 0.0623 43 H15 1.1725 -6.5860 -1.4129 H 1 noname 0.0432 44 H16 2.7269 -7.1605 -0.7633 H 1 noname 0.0432 45 H17 3.0019 -7.4277 1.1452 H 1 noname 0.0432 46 H18 3.4737 -5.8485 1.0086 H 1 noname 0.0432 47 H19 -0.9207 3.4505 -2.0767 H 1 noname 0.0361 48 H20 0.2388 4.7637 -2.3915 H 1 noname 0.0361 49 H21 3.7313 -6.6498 3.2778 H 1 noname 0.0243 50 H22 3.0659 -5.3014 -2.3687 H 1 noname 0.0243 51 H23 2.0196 -4.2558 -1.3788 H 1 noname 0.0243 52 H24 3.5739 -4.8303 -0.7292 H 1 noname 0.0243 53 H25 1.9618 -6.7448 3.4454 H 1 noname 0.0243 54 H26 2.7467 -5.1708 3.1725 H 1 noname 0.0243 55 H27 -1.5828 5.5255 -0.8914 H 1 noname 0.0235 56 H28 -1.1727 4.2337 0.2625 H 1 noname 0.0235 57 H29 -0.0131 5.5469 -0.0523 H 1 noname 0.0235 @BOND 1 1 18 2 2 2 22 2 3 3 6 1 4 3 10 1 5 3 17 1 6 4 15 1 7 4 16 1 8 4 22 1 9 5 18 1 10 5 23 1 11 5 24 1 12 6 7 1 13 6 8 1 14 6 29 1 15 7 12 1 16 7 14 2 17 8 11 1 18 8 30 1 19 8 31 1 20 9 10 1 21 9 14 1 22 9 18 1 23 9 32 1 24 10 33 1 25 10 34 1 26 11 13 1 27 11 16 2 28 12 13 2 29 12 19 1 30 13 15 1 31 14 35 1 32 15 20 2 33 16 36 1 34 17 37 1 35 17 38 1 36 17 39 1 37 19 21 2 38 19 40 1 39 20 21 1 40 20 41 1 41 21 42 1 42 22 25 1 43 23 27 1 44 23 43 1 45 23 44 1 46 24 26 1 47 24 45 1 48 24 46 1 49 25 28 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 53 1 54 26 54 1 55 27 50 1 56 27 51 1 57 27 52 1 58 28 55 1 59 28 56 1 60 28 57 1 @SUBSTRUCTURE 1 noname 1