@MOLECULE 174699 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 5.5028 3.3821 -0.9823 O.2 1 noname -0.2907 2 C1 4.2654 3.3629 -0.8063 C.2 1 noname 0.0464 3 N1 3.3626 4.5285 -0.6458 N.3 1 noname -0.0738 4 C2 3.3550 2.1225 -0.7103 C.3 1 noname 0.0880 5 C3 2.7241 4.6320 0.6982 C.3 1 noname 0.0160 6 N2 2.2914 2.1451 0.3269 N.3 1 noname -0.0491 7 C4 3.8921 0.9057 -1.4970 C.3 1 noname -0.0406 8 C5 2.0362 3.3138 1.1631 C.3 1 noname 0.0198 9 C6 1.4068 1.1066 0.4583 C.2 1 noname 0.0957 10 N3 0.0457 1.2786 0.5357 N.2 1 noname -0.2294 11 N4 1.8818 -0.1559 0.4055 N.2 1 noname -0.2360 12 C7 -0.8097 0.2363 0.4175 C.2 1 noname 0.0515 13 C8 1.1001 -1.2557 0.3001 C.2 1 noname 0.0568 14 N5 -2.1689 0.4510 0.4010 N.2 1 noname -0.2040 15 C9 -0.3017 -1.0899 0.2263 C.2 1 noname -0.0110 16 N6 1.7903 -2.4458 0.3268 N.3 1 noname -0.0852 17 C10 -3.0814 -0.5415 0.1630 C.2 1 noname 0.0301 18 C11 -1.2446 -2.1351 -0.0175 C.2 1 noname -0.0134 19 C12 2.1637 -3.1635 -0.8955 C.3 1 noname 0.0365 20 C13 2.2725 -2.9120 1.6202 C.3 1 noname 0.0284 21 C14 -4.4406 -0.2510 0.1453 C.2 1 noname -0.0382 22 C15 -2.6314 -1.8723 -0.0663 C.2 1 noname -0.0099 23 C16 3.6248 -3.7406 -0.8550 C.3 1 noname 0.0625 24 C17 2.0169 -2.2309 -2.0995 C.3 1 noname -0.0469 25 C18 3.8332 -3.0160 1.6102 C.3 1 noname 0.0599 26 C19 -4.8772 1.0074 -0.2521 C.2 1 noname -0.0113 27 C20 -5.3631 -1.2189 0.5250 C.2 1 noname -0.0221 28 O2 4.4131 -3.3069 0.3017 O.3 1 noname -0.3783 29 C21 -6.2364 1.2979 -0.2697 C.2 1 noname -0.0052 30 C22 -6.7223 -0.9284 0.5073 C.2 1 noname -0.0188 31 C23 -7.1590 0.3300 0.1099 C.2 1 noname 0.0214 32 C24 -6.6950 2.6197 -0.6871 C.3 1 noname 0.0708 33 O3 -8.4790 0.6121 0.0928 O.3 1 noname -0.2736 34 O4 -7.5427 2.4909 -1.8190 O.3 1 noname -0.3914 35 C25 -8.8673 1.1370 1.3538 C.3 1 noname 0.0423 36 H1 3.1970 5.1941 -1.3872 H 1 noname 0.1310 37 H2 2.3501 2.0015 -1.1150 H 1 noname 0.0566 38 H3 3.5464 4.8172 1.3892 H 1 noname 0.0446 39 H4 1.9338 5.3734 0.5803 H 1 noname 0.0446 40 H5 4.2297 0.1410 -0.7974 H 1 noname 0.0251 41 H6 3.0986 0.4995 -2.1242 H 1 noname 0.0251 42 H7 4.7269 1.2183 -2.1242 H 1 noname 0.0251 43 H8 2.4743 3.0534 2.1266 H 1 noname 0.0449 44 H9 0.9613 3.4731 1.0783 H 1 noname 0.0449 45 H10 -0.8976 -3.1572 -0.1698 H 1 noname 0.0632 46 H11 1.4457 -3.9824 -0.9404 H 1 noname 0.0492 47 H12 1.9942 -2.1329 2.3298 H 1 noname 0.0459 48 H13 1.8714 -3.9193 1.7316 H 1 noname 0.0459 49 H14 -3.3368 -2.6764 -0.2757 H 1 noname 0.0645 50 H15 3.5389 -4.8205 -0.7341 H 1 noname 0.0582 51 H16 4.1553 -3.3288 -1.7135 H 1 noname 0.0582 52 H17 1.9063 -2.8242 -3.0072 H 1 noname 0.0247 53 H18 1.1365 -1.6021 -1.9669 H 1 noname 0.0247 54 H19 2.9034 -1.6021 -2.1822 H 1 noname 0.0247 55 H20 4.2200 -2.0289 1.8635 H 1 noname 0.0580 56 H21 4.0990 -3.8787 2.2212 H 1 noname 0.0580 57 H22 -4.1538 1.7664 -0.5498 H 1 noname 0.0634 58 H23 -5.0207 -2.2057 0.8365 H 1 noname 0.0630 59 H24 -7.4458 -1.6874 0.8050 H 1 noname 0.0650 60 H25 -7.3160 3.0151 0.1167 H 1 noname 0.0615 61 H26 -5.8190 3.1748 -1.0225 H 1 noname 0.0615 62 H27 -7.6845 1.5606 -2.0085 H 1 noname 0.2105 63 H28 -9.0784 0.3164 2.0395 H 1 noname 0.0535 64 H29 -8.0602 1.7487 1.7568 H 1 noname 0.0535 65 H30 -9.7613 1.7487 1.2330 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 8 1 10 9 10 2 11 9 11 1 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 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 27 58 1 63 30 59 1 64 32 60 1 65 32 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1