@MOLECULE 174515 85 90 1 SMALL USER_CHARGES @ATOM 1 O1 5.6525 3.6122 -0.2001 O.3 1 noname -0.3783 2 C1 4.6401 3.9231 0.7986 C.3 1 noname 0.0625 3 C2 5.1466 3.1090 -1.4737 C.3 1 noname 0.0600 4 C3 3.7790 2.6596 1.1188 C.3 1 noname 0.0380 5 C4 4.0629 2.0001 -1.3170 C.3 1 noname 0.0299 6 N1 3.9828 1.6267 0.0800 N.3 1 noname -0.0528 7 C5 4.1065 2.3189 2.5925 C.3 1 noname -0.0468 8 C6 4.1629 0.2932 0.3316 C.2 1 noname 0.0954 9 N2 5.2188 -0.4014 -0.1759 N.2 1 noname -0.2300 10 N3 3.2846 -0.3460 1.1373 N.2 1 noname -0.2366 11 C7 5.4160 -1.6997 0.1316 C.2 1 noname 0.0514 12 C8 3.4273 -1.6424 1.5042 C.2 1 noname 0.0567 13 N4 6.4796 -2.3705 -0.3866 N.2 1 noname -0.2041 14 C9 4.5405 -2.3750 1.0273 C.2 1 noname -0.0114 15 N5 2.4575 -2.1292 2.3402 N.3 1 noname -0.0852 16 C10 6.7794 -3.6852 -0.0640 C.2 1 noname 0.0301 17 C11 4.8269 -3.7077 1.4097 C.2 1 noname -0.0134 18 C12 2.6077 -2.2597 3.7994 C.3 1 noname 0.0365 19 C13 1.2105 -2.4538 1.6705 C.3 1 noname 0.0284 20 C14 7.8817 -4.3502 -0.6646 C.2 1 noname -0.0390 21 C15 5.9548 -4.3650 0.8807 C.2 1 noname -0.0099 22 C16 1.2783 -1.9073 4.5393 C.3 1 noname 0.0625 23 C17 3.7277 -1.4659 4.5126 C.3 1 noname -0.0469 24 C18 0.0451 -1.6958 2.3725 C.3 1 noname 0.0599 25 C19 8.9963 -3.5299 -1.0041 C.2 1 noname -0.0145 26 C20 7.9584 -5.7606 -0.9455 C.2 1 noname -0.0223 27 O2 0.3691 -1.1470 3.6896 O.3 1 noname -0.3783 28 C21 10.1400 -4.1281 -1.6005 C.2 1 noname -0.0099 29 C22 9.1020 -6.3672 -1.5348 C.2 1 noname -0.0197 30 C23 10.2121 -5.5391 -1.8650 C.2 1 noname 0.0182 31 C24 11.1530 -3.1509 -1.8907 C.3 1 noname 0.0235 32 O3 11.3205 -6.0734 -2.4204 O.3 1 noname -0.2743 33 N6 11.1196 -2.8203 -3.3160 N.3 1 noname -0.3095 34 C25 12.2228 -6.4630 -1.3955 C.3 1 noname 0.0423 35 C26 12.3572 -2.0807 -3.6330 C.3 1 noname 0.0097 36 C27 12.1669 -1.2681 -4.9633 C.3 1 noname -0.0288 37 C28 13.6474 -2.9932 -3.5799 C.3 1 noname -0.0375 38 C29 13.3479 -1.2633 -5.9982 C.3 1 noname -0.0492 39 C30 11.7758 0.1729 -4.6292 C.3 1 noname -0.0610 40 C31 14.0264 -3.6455 -4.9358 C.3 1 noname -0.0518 41 C32 14.1790 -2.5778 -6.0572 C.3 1 noname -0.0529 42 H1 5.1957 4.1842 1.6992 H 1 noname 0.0582 43 H2 3.9885 4.6592 0.3276 H 1 noname 0.0582 44 H3 4.6621 3.9684 -1.9370 H 1 noname 0.0580 45 H4 6.0112 2.6478 -1.9511 H 1 noname 0.0580 46 H5 2.6961 2.7452 1.0295 H 1 noname 0.0493 47 H6 3.0938 2.4346 -1.5624 H 1 noname 0.0459 48 H7 4.4093 1.1094 -1.8412 H 1 noname 0.0459 49 H8 4.1343 1.2365 2.7177 H 1 noname 0.0247 50 H9 5.0767 2.7402 2.8559 H 1 noname 0.0247 51 H10 3.3391 2.7402 3.2420 H 1 noname 0.0247 52 H11 4.1776 -4.2289 2.1132 H 1 noname 0.0632 53 H12 2.9031 -3.3088 3.8045 H 1 noname 0.0492 54 H13 1.3086 -2.0601 0.6588 H 1 noname 0.0459 55 H14 1.0616 -3.5221 1.8274 H 1 noname 0.0459 56 H15 6.1855 -5.3823 1.1968 H 1 noname 0.0645 57 H16 0.7581 -2.8434 4.7425 H 1 noname 0.0582 58 H17 1.5280 -1.2336 5.3590 H 1 noname 0.0582 59 H18 3.6042 -1.5534 5.5921 H 1 noname 0.0247 60 H19 4.6986 -1.8686 4.2241 H 1 noname 0.0247 61 H20 3.6694 -0.4164 4.2241 H 1 noname 0.0247 62 H21 -0.1741 -0.8201 1.7616 H 1 noname 0.0580 63 H22 -0.7347 -2.4311 2.5707 H 1 noname 0.0580 64 H23 8.9744 -2.4575 -0.8099 H 1 noname 0.0634 65 H24 7.1101 -6.3996 -0.7003 H 1 noname 0.0630 66 H25 9.1269 -7.4396 -1.7285 H 1 noname 0.0650 67 H26 10.8762 -2.2482 -1.3461 H 1 noname 0.0479 68 H27 12.1113 -3.6325 -1.6962 H 1 noname 0.0479 69 H28 10.3797 -3.0583 -3.9611 H 1 noname 0.1228 70 H29 12.2674 -7.5509 -1.3449 H 1 noname 0.0535 71 H30 13.2149 -6.0686 -1.6155 H 1 noname 0.0535 72 H31 11.8788 -6.0686 -0.4393 H 1 noname 0.0535 73 H32 12.4744 -1.3676 -2.8170 H 1 noname 0.0467 74 H33 11.3611 -1.7885 -5.4808 H 1 noname 0.0316 75 H34 14.4771 -2.3292 -3.3371 H 1 noname 0.0282 76 H35 13.4027 -3.8240 -2.9183 H 1 noname 0.0282 77 H36 12.8813 -1.1720 -6.9790 H 1 noname 0.0270 78 H37 14.0420 -0.4977 -5.6515 H 1 noname 0.0270 79 H38 11.7417 0.2985 -3.5470 H 1 noname 0.0234 80 H39 12.5124 0.8565 -5.0513 H 1 noname 0.0234 81 H40 10.7946 0.3902 -5.0513 H 1 noname 0.0234 82 H41 15.0122 -4.0894 -4.7970 H 1 noname 0.0267 83 H42 13.1815 -4.2725 -5.2206 H 1 noname 0.0267 84 H43 13.8317 -3.0797 -6.9603 H 1 noname 0.0267 85 H44 15.2154 -2.2488 -5.9808 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 35 37 1 42 36 38 1 43 36 39 1 44 37 40 1 45 38 41 1 46 40 41 1 47 2 42 1 48 2 43 1 49 3 44 1 50 3 45 1 51 4 46 1 52 5 47 1 53 5 48 1 54 7 49 1 55 7 50 1 56 7 51 1 57 17 52 1 58 18 53 1 59 19 54 1 60 19 55 1 61 21 56 1 62 22 57 1 63 22 58 1 64 23 59 1 65 23 60 1 66 23 61 1 67 24 62 1 68 24 63 1 69 25 64 1 70 26 65 1 71 29 66 1 72 31 67 1 73 31 68 1 74 33 69 1 75 34 70 1 76 34 71 1 77 34 72 1 78 35 73 1 79 36 74 1 80 37 75 1 81 37 76 1 82 38 77 1 83 38 78 1 84 39 79 1 85 39 80 1 86 39 81 1 87 40 82 1 88 40 83 1 89 41 84 1 90 41 85 1 @SUBSTRUCTURE 1 noname 1