@MOLECULE 119025859 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9425 -5.8122 -0.1359 O.2 1 noname -0.2926 2 O2 2.5807 3.5552 -1.3507 O.2 1 noname -0.2692 3 N1 1.7478 -3.2074 2.3256 N.3 1 noname -0.2951 4 N2 1.2669 1.7926 -0.7099 N.3 1 noname -0.2034 5 N3 1.2712 -6.2470 0.3295 N.3 1 noname -0.0680 6 C1 1.5058 -2.6790 0.9055 C.3 1 noname 0.0393 7 C2 0.0304 -2.4346 0.7387 C.2 1 noname -0.0336 8 C3 2.5047 -1.5367 0.4636 C.3 1 noname 0.0297 9 C4 0.7169 -4.2231 2.7756 C.3 1 noname 0.0135 10 C5 -0.3190 -4.6756 1.7237 C.3 1 noname 0.0643 11 C6 1.8342 -0.2883 0.0345 C.2 1 noname -0.0108 12 C7 -0.4622 -1.2071 0.2949 C.2 1 noname -0.0189 13 C8 0.4646 -0.1961 -0.0365 C.2 1 noname -0.0061 14 C9 -0.8129 -3.4100 1.1802 C.2 1 noname -0.0507 15 C10 1.8425 -2.1703 3.4164 C.3 1 noname -0.0040 16 C11 0.1143 1.0814 -0.4836 C.2 1 noname -0.0188 17 C12 2.3063 0.9650 -0.3741 C.2 1 noname -0.0398 18 C13 0.0543 -5.6146 0.6165 C.2 1 noname 0.0459 19 C14 -1.8277 -0.8425 0.2049 C.2 1 noname -0.0412 20 C15 -1.2614 1.3723 -0.6337 C.2 1 noname -0.0271 21 C16 2.4124 -2.5503 4.8129 C.3 1 noname -0.0524 22 C17 -2.2281 0.4155 -0.2654 C.2 1 noname -0.0452 23 C18 1.4284 3.0833 -1.2012 C.2 1 noname 0.1287 24 C19 1.5819 -6.5585 -1.0153 C.3 1 noname 0.0029 25 C20 2.3763 -6.7627 1.1295 C.3 1 noname 0.0029 26 C21 0.3665 4.0242 -1.6024 C.3 1 noname 0.0224 27 C22 2.7548 -6.5525 2.6164 C.3 1 noname -0.0519 28 C23 2.3270 -5.3836 -1.6520 C.3 1 noname -0.0519 29 C24 -0.0420 4.8757 -0.3987 C.3 1 noname -0.0568 30 H1 1.7785 -3.4432 0.1639 H 1 noname 0.0521 31 H2 3.1415 -1.9024 -0.3419 H 1 noname 0.0336 32 H3 3.2828 -1.3700 1.2085 H 1 noname 0.0336 33 H4 0.1986 -3.8482 3.6581 H 1 noname 0.0442 34 H5 1.2357 -5.0890 3.1868 H 1 noname 0.0442 35 H6 -1.1282 -5.1382 2.2862 H 1 noname 0.0454 36 H7 -1.7986 -3.2732 1.1814 H 1 noname 0.0588 37 H8 0.8753 -1.6827 3.5391 H 1 noname 0.0427 38 H9 2.5149 -1.4049 3.0290 H 1 noname 0.0427 39 H10 3.3054 1.2031 -0.4258 H 1 noname 0.0799 40 H11 -2.5899 -1.4583 0.4931 H 1 noname 0.0629 41 H12 -1.5930 2.2485 -1.0225 H 1 noname 0.0642 42 H13 2.4003 -1.6740 5.4610 H 1 noname 0.0243 43 H14 1.7997 -3.3367 5.2537 H 1 noname 0.0243 44 H15 3.4366 -2.9065 4.7027 H 1 noname 0.0243 45 H16 -3.2273 0.6240 -0.3423 H 1 noname 0.0623 46 H17 0.6608 -6.7464 -1.5669 H 1 noname 0.0432 47 H18 2.5798 -7.7951 0.8452 H 1 noname 0.0432 48 H19 2.2116 -7.4477 -1.0461 H 1 noname 0.0432 49 H20 3.2153 -6.2981 0.6114 H 1 noname 0.0432 50 H21 -0.4974 3.4652 -1.9620 H 1 noname 0.0361 51 H22 0.7364 4.6722 -2.3971 H 1 noname 0.0361 52 H23 3.6618 -7.1128 2.8432 H 1 noname 0.0243 53 H24 1.9418 -6.9045 3.2515 H 1 noname 0.0243 54 H25 2.9270 -5.4921 2.8010 H 1 noname 0.0243 55 H26 2.5663 -5.6236 -2.6879 H 1 noname 0.0243 56 H27 1.6972 -4.4944 -1.6212 H 1 noname 0.0243 57 H28 3.2481 -5.1957 -1.1004 H 1 noname 0.0243 58 H29 -0.8270 5.5713 -0.6954 H 1 noname 0.0235 59 H30 -0.4119 4.2278 0.3959 H 1 noname 0.0235 60 H31 0.8219 5.4347 -0.0392 H 1 noname 0.0235 @BOND 1 1 18 2 2 2 23 2 3 3 6 1 4 3 9 1 5 3 15 1 6 4 16 1 7 4 17 1 8 4 23 1 9 5 18 1 10 5 24 1 11 5 25 1 12 6 7 1 13 6 8 1 14 6 30 1 15 7 12 1 16 7 14 2 17 8 11 1 18 8 31 1 19 8 32 1 20 9 10 1 21 9 33 1 22 9 34 1 23 10 14 1 24 10 18 1 25 10 35 1 26 11 13 1 27 11 17 2 28 12 13 2 29 12 19 1 30 13 16 1 31 14 36 1 32 15 21 1 33 15 37 1 34 15 38 1 35 16 20 2 36 17 39 1 37 19 22 2 38 19 40 1 39 20 22 1 40 20 41 1 41 21 42 1 42 21 43 1 43 21 44 1 44 22 45 1 45 23 26 1 46 24 28 1 47 24 46 1 48 24 48 1 49 25 27 1 50 25 47 1 51 25 49 1 52 26 29 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 29 60 1 @SUBSTRUCTURE 1 noname 1