@MOLECULE 174661 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 2.9391 1.7770 3.2501 O.2 1 noname -0.2938 2 C1 3.1025 1.9727 2.0570 C.2 1 noname 0.1037 3 C2 3.5545 0.9685 1.2589 C.2 1 noname -0.0401 4 N1 3.2671 0.8063 -0.0529 N.3 1 noname 0.0098 5 C3 4.3903 -0.0677 1.6483 C.2 1 noname 0.0501 6 C4 2.3437 1.5234 -0.7804 C.2 1 noname 0.1062 7 C5 3.9382 -0.2766 -0.4820 C.2 1 noname -0.0089 8 N2 4.6046 -0.8110 0.5560 N.2 1 noname -0.2224 9 C6 4.9294 -0.3013 2.9848 C.3 1 noname 0.0462 10 N3 2.2797 1.5816 -2.1521 N.2 1 noname -0.2188 11 N4 1.3570 2.1431 -0.0872 N.2 1 noname -0.2255 12 C7 1.2318 2.1616 -2.7988 C.2 1 noname 0.0535 13 C8 0.2841 2.7820 -0.6164 C.2 1 noname 0.0590 14 N5 1.1466 2.1691 -4.1784 N.2 1 noname -0.2037 15 C9 0.1557 2.7465 -2.0336 C.2 1 noname -0.0073 16 N6 -0.5180 3.4207 0.2977 N.3 1 noname -0.0849 17 C10 0.0634 2.6715 -4.8584 C.2 1 noname 0.0302 18 C11 -0.9706 3.2665 -2.7325 C.2 1 noname -0.0131 19 C12 -1.6975 2.7716 0.8427 C.3 1 noname 0.0365 20 C13 -0.0447 4.7006 0.7883 C.3 1 noname 0.0284 21 C14 0.0411 2.6365 -6.2478 C.2 1 noname -0.0382 22 C15 -1.0327 3.2258 -4.1476 C.2 1 noname -0.0099 23 C16 -1.8530 2.9989 2.3764 C.3 1 noname 0.0625 24 C17 -1.6331 1.2706 0.5535 C.3 1 noname -0.0469 25 C18 0.1015 4.6460 2.3452 C.3 1 noname 0.0599 26 C19 0.7059 1.6230 -6.9283 C.2 1 noname -0.0113 27 C20 -0.6459 3.6151 -6.9567 C.2 1 noname -0.0221 28 O2 -0.6991 3.6202 3.0309 O.3 1 noname -0.3783 29 C21 0.6837 1.5881 -8.3177 C.2 1 noname -0.0052 30 C22 -0.6681 3.5801 -8.3461 C.2 1 noname -0.0188 31 C23 -0.0033 2.5667 -9.0266 C.2 1 noname 0.0214 32 C24 1.3819 0.5236 -9.0324 C.3 1 noname 0.0708 33 O3 -0.0250 2.5327 -10.3760 O.3 1 noname -0.2736 34 O4 0.4519 -0.2096 -9.8158 O.3 1 noname -0.3914 35 C25 1.0751 3.2720 -10.8857 C.3 1 noname 0.0423 36 H1 2.8599 2.9820 1.7248 H 1 noname 0.1113 37 H2 3.9416 -0.6582 -1.5030 H 1 noname 0.1020 38 H3 5.0021 -1.3738 3.1649 H 1 noname 0.0296 39 H4 5.9197 0.1478 3.0607 H 1 noname 0.0296 40 H5 4.2690 0.1478 3.7266 H 1 noname 0.0296 41 H6 -1.7992 3.7030 -2.1750 H 1 noname 0.0632 42 H7 -2.5232 3.2456 0.3120 H 1 noname 0.0492 43 H8 0.9499 4.8249 0.3601 H 1 noname 0.0459 44 H9 -0.8343 5.4126 0.5482 H 1 noname 0.0459 45 H10 -1.9037 3.6120 -4.6772 H 1 noname 0.0645 46 H11 -2.6590 3.7209 2.5073 H 1 noname 0.0582 47 H12 -1.9250 2.0126 2.8349 H 1 noname 0.0582 48 H13 -1.6095 0.7201 1.4939 H 1 noname 0.0247 49 H14 -2.5111 0.9730 -0.0198 H 1 noname 0.0247 50 H15 -0.7328 1.0493 -0.0198 H 1 noname 0.0247 51 H16 1.1329 4.3601 2.5515 H 1 noname 0.0580 52 H17 -0.2898 5.5885 2.7281 H 1 noname 0.0580 53 H18 1.2447 0.8557 -6.3724 H 1 noname 0.0634 54 H19 -1.1672 4.4098 -6.4231 H 1 noname 0.0630 55 H20 -1.2069 4.3475 -8.9020 H 1 noname 0.0650 56 H21 2.0652 1.0003 -9.7353 H 1 noname 0.0615 57 H22 1.7659 -0.1702 -8.2845 H 1 noname 0.0615 58 H23 -0.1499 -0.6840 -9.2375 H 1 noname 0.2105 59 H24 1.6628 3.6669 -10.0570 H 1 noname 0.0535 60 H25 1.6999 2.6195 -11.4957 H 1 noname 0.0535 61 H26 0.7071 4.0969 -11.4957 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 3 5 2 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 8 2 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 29 32 1 36 30 31 1 37 31 33 1 38 32 34 1 39 33 35 1 40 2 36 1 41 7 37 1 42 9 38 1 43 9 39 1 44 9 40 1 45 18 41 1 46 19 42 1 47 20 43 1 48 20 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 30 55 1 60 32 56 1 61 32 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1