@MOLECULE 90478795 65 64 1 SMALL USER_CHARGES @ATOM 1 N1 7.7228 -3.5382 -0.3587 N.3 1 noname -0.3166 2 N2 12.1015 -5.6494 0.1338 N.3 1 noname -0.3304 3 C1 3.3088 -1.3797 -0.8849 C.3 1 noname -0.0532 4 C2 1.8654 -1.3640 -0.3779 C.3 1 noname -0.0533 5 C3 4.1045 -2.4436 -0.1260 C.3 1 noname -0.0521 6 C4 1.0698 -0.3001 -1.1368 C.3 1 noname -0.0530 7 C5 5.5479 -2.4593 -0.6331 C.3 1 noname -0.0406 8 C6 -0.3737 -0.2844 -0.6297 C.3 1 noname -0.0498 9 C7 6.3435 -3.5232 0.1258 C.3 1 noname -0.0048 10 C8 -1.1693 0.7795 -1.3886 C.3 1 noname -0.0350 11 C9 8.4831 -4.5548 0.3664 C.3 1 noname -0.0036 12 C10 9.9266 -4.5705 -0.1406 C.3 1 noname -0.0283 13 C11 -2.5184 0.7941 -0.9147 C.2 1 noname -0.0870 14 C12 -0.9623 5.2852 -4.2576 C.3 1 noname -0.0498 15 C13 10.7222 -5.6344 0.6183 C.3 1 noname -0.0064 16 C14 -0.3942 5.0096 -5.6513 C.3 1 noname -0.0532 17 C15 -3.3969 1.6463 -1.4352 C.2 1 noname -0.0859 18 C16 -2.3490 4.6502 -4.1375 C.3 1 noname -0.0350 19 C17 -2.9923 2.5479 -2.4688 C.3 1 noname -0.0169 20 C18 0.9926 5.6447 -5.7714 C.3 1 noname -0.0561 21 C19 -2.8800 4.9078 -2.8349 C.2 1 noname -0.0870 22 C20 -3.1900 3.8947 -2.0308 C.2 1 noname -0.0859 23 C21 1.5607 5.3690 -7.1650 C.3 1 noname -0.0654 24 H1 3.7619 -0.4019 -0.7216 H 1 noname 0.0266 25 H2 3.3173 -1.6107 -1.9501 H 1 noname 0.0266 26 H3 1.8570 -1.1330 0.6873 H 1 noname 0.0266 27 H4 1.4123 -2.3419 -0.5412 H 1 noname 0.0266 28 H5 4.0961 -2.2126 0.9392 H 1 noname 0.0267 29 H6 3.6514 -3.4214 -0.2893 H 1 noname 0.0267 30 H7 1.5229 0.6777 -0.9735 H 1 noname 0.0267 31 H8 1.0782 -0.5311 -2.2020 H 1 noname 0.0267 32 H9 6.0010 -1.4815 -0.4698 H 1 noname 0.0279 33 H10 5.5563 -2.6903 -1.6983 H 1 noname 0.0279 34 H11 -0.3821 -0.0534 0.4355 H 1 noname 0.0270 35 H12 -0.8268 -1.2623 -0.7930 H 1 noname 0.0270 36 H13 6.3351 -3.2922 1.1910 H 1 noname 0.0427 37 H14 5.8904 -4.5010 -0.0375 H 1 noname 0.0427 38 H15 -0.7162 1.7573 -1.2253 H 1 noname 0.0309 39 H16 -1.1609 0.5485 -2.4538 H 1 noname 0.0309 40 H17 8.1477 -2.6214 -0.2056 H 1 noname 0.1222 41 H18 8.0300 -5.5326 0.2031 H 1 noname 0.0428 42 H19 8.4747 -4.3238 1.4316 H 1 noname 0.0428 43 H20 9.9350 -4.8015 -1.2058 H 1 noname 0.0292 44 H21 10.3797 -3.5927 0.0227 H 1 noname 0.0292 45 H22 -2.7985 0.1699 -0.1991 H 1 noname 0.0572 46 H23 -1.0409 6.3614 -4.1037 H 1 noname 0.0270 47 H24 -0.3004 4.8579 -3.5044 H 1 noname 0.0270 48 H25 10.2691 -6.6122 0.4550 H 1 noname 0.0426 49 H26 10.7138 -5.4034 1.6835 H 1 noname 0.0426 50 H27 -1.0560 5.4370 -6.4045 H 1 noname 0.0266 51 H28 -0.3155 3.9334 -5.8052 H 1 noname 0.0266 52 H29 -4.3309 1.6564 -1.1071 H 1 noname 0.0575 53 H30 -3.0109 5.0775 -4.8907 H 1 noname 0.0309 54 H31 -2.2704 3.5740 -4.2914 H 1 noname 0.0309 55 H32 -3.5877 2.3657 -3.3635 H 1 noname 0.0353 56 H33 -1.9379 2.3907 -2.6959 H 1 noname 0.0353 57 H34 0.9140 6.7209 -5.6175 H 1 noname 0.0264 58 H35 1.6545 5.2173 -5.0182 H 1 noname 0.0264 59 H36 -3.0169 5.8402 -2.5317 H 1 noname 0.0572 60 H37 -3.5577 4.0731 -1.1291 H 1 noname 0.0575 61 H38 2.5487 5.8215 -7.2507 H 1 noname 0.0230 62 H39 0.8989 5.7964 -7.9183 H 1 noname 0.0230 63 H40 1.6394 4.2928 -7.3190 H 1 noname 0.0230 64 H41 12.6329 -6.3601 0.6407 H 1 noname 0.1184 65 H42 12.1094 -5.8660 -0.8650 H 1 noname 0.1184 @BOND 1 1 9 1 2 1 11 1 3 1 40 1 4 2 15 1 5 2 64 1 6 2 65 1 7 3 4 1 8 3 5 1 9 3 24 1 10 3 25 1 11 4 6 1 12 4 26 1 13 4 27 1 14 5 7 1 15 5 28 1 16 5 29 1 17 6 8 1 18 6 30 1 19 6 31 1 20 7 9 1 21 7 32 1 22 7 33 1 23 8 10 1 24 8 34 1 25 8 35 1 26 9 36 1 27 9 37 1 28 10 13 1 29 10 38 1 30 10 39 1 31 11 12 1 32 11 41 1 33 11 42 1 34 12 15 1 35 12 43 1 36 12 44 1 37 13 17 2 38 13 45 1 39 14 16 1 40 14 18 1 41 14 46 1 42 14 47 1 43 15 48 1 44 15 49 1 45 16 20 1 46 16 50 1 47 16 51 1 48 17 19 1 49 17 52 1 50 18 21 1 51 18 53 1 52 18 54 1 53 19 22 1 54 19 55 1 55 19 56 1 56 20 23 1 57 20 57 1 58 20 58 1 59 21 22 2 60 21 59 1 61 22 60 1 62 23 61 1 63 23 62 1 64 23 63 1 @SUBSTRUCTURE 1 noname 1