@MOLECULE 174417 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 2.2438 0.3213 -2.0607 O.2 1 noname -0.2891 2 C1 2.1560 0.9747 -0.9987 C.2 1 noname 0.0494 3 N1 3.2057 1.7355 -0.5643 N.3 1 noname 0.0344 4 C2 0.9755 0.9374 -0.2341 C.2 1 noname 0.0341 5 C3 3.1878 2.4772 0.5848 C.2 1 noname -0.0229 6 C4 0.9836 1.7276 0.9741 C.2 1 noname 0.0460 7 C5 -0.1324 0.1632 -0.6567 C.2 1 noname 0.0015 8 N2 2.0652 2.4670 1.3533 N.2 1 noname -0.2275 9 C6 -0.1599 1.7495 1.7949 C.2 1 noname 0.0183 10 C7 -1.2619 0.2181 0.1928 C.2 1 noname -0.0191 11 C8 -1.3046 0.9935 1.4070 C.2 1 noname -0.0029 12 C9 -2.5095 1.0147 2.2074 C.2 1 noname 0.0307 13 N3 -3.4844 0.1221 1.8528 N.2 1 noname -0.2011 14 C10 -2.7947 1.9026 3.2940 C.2 1 noname -0.0073 15 C11 -4.7053 0.0609 2.3989 C.2 1 noname 0.0518 16 C12 -4.0640 1.8774 3.9069 C.2 1 noname -0.0130 17 N4 -5.5811 -0.8229 1.8963 N.2 1 noname -0.2299 18 C13 -5.0470 0.9626 3.4274 C.2 1 noname -0.0090 19 C14 -6.8635 -0.8570 2.3309 C.2 1 noname 0.0954 20 C15 -6.3740 0.8628 3.8942 C.2 1 noname 0.0569 21 N5 -7.2391 -0.0245 3.3235 N.2 1 noname -0.2365 22 N6 -7.7877 -1.6394 1.7257 N.3 1 noname -0.0528 23 N7 -6.8748 1.5444 4.9645 N.3 1 noname -0.0852 24 C16 -9.0552 -1.1372 1.1537 C.3 1 noname 0.0380 25 C17 -7.4439 -3.0334 1.6057 C.3 1 noname 0.0299 26 C18 -7.4251 2.8829 4.8390 C.3 1 noname 0.0365 27 C19 -7.0232 0.7947 6.1863 C.3 1 noname 0.0284 28 C20 -9.2770 -1.7331 -0.2675 C.3 1 noname 0.0625 29 C21 -9.2887 0.3835 1.0054 C.3 1 noname -0.0468 30 C22 -7.4042 -3.3797 0.0892 C.3 1 noname 0.0600 31 C23 -8.7017 3.1248 5.7176 C.3 1 noname 0.0625 32 C24 -7.7553 3.1630 3.3716 C.3 1 noname -0.0469 33 C25 -8.5324 0.6810 6.5435 C.3 1 noname 0.0599 34 O2 -8.0948 -2.4228 -0.7777 O.3 1 noname -0.3783 35 O3 -9.3100 1.8728 6.2027 O.3 1 noname -0.3783 36 H1 4.0449 1.7504 -1.1261 H 1 noname 0.1383 37 H2 4.0545 3.0670 0.8833 H 1 noname 0.0976 38 H3 -0.1170 -0.4319 -1.5697 H 1 noname 0.0631 39 H4 -0.1590 2.3394 2.7115 H 1 noname 0.0652 40 H5 -2.1367 -0.3620 -0.1008 H 1 noname 0.0629 41 H6 -2.0411 2.6017 3.6567 H 1 noname 0.0645 42 H7 -4.2812 2.5519 4.7351 H 1 noname 0.0632 43 H8 -9.7089 -1.4774 1.9568 H 1 noname 0.0493 44 H9 -6.4349 -3.1275 2.0071 H 1 noname 0.0459 45 H10 -8.2659 -3.5839 2.0633 H 1 noname 0.0459 46 H11 -6.6103 3.5125 5.1964 H 1 noname 0.0492 47 H12 -6.6528 -0.2053 5.9604 H 1 noname 0.0459 48 H13 -6.5377 1.3946 6.9560 H 1 noname 0.0459 49 H14 -10.0375 -2.5088 -0.1782 H 1 noname 0.0582 50 H15 -9.4295 -0.8963 -0.9492 H 1 noname 0.0582 51 H16 -9.3586 0.8384 1.9935 H 1 noname 0.0247 52 H17 -8.4565 0.8273 0.4591 H 1 noname 0.0247 53 H18 -10.2158 0.5571 0.4591 H 1 noname 0.0247 54 H19 -6.3605 -3.3219 -0.2199 H 1 noname 0.0580 55 H20 -7.9592 -4.3094 -0.0363 H 1 noname 0.0580 56 H21 -8.3785 3.6462 6.6186 H 1 noname 0.0582 57 H22 -9.4576 3.5710 5.0713 H 1 noname 0.0582 58 H23 -7.8750 2.2193 2.8395 H 1 noname 0.0247 59 H24 -8.6813 3.7347 3.3103 H 1 noname 0.0247 60 H25 -6.9448 3.7347 2.9195 H 1 noname 0.0247 61 H26 -8.9493 -0.1088 5.9186 H 1 noname 0.0580 62 H27 -8.5986 0.6092 7.6291 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 7 10 2 11 9 11 2 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 18 1 21 17 19 1 22 18 20 2 23 19 21 2 24 19 22 1 25 20 23 1 26 20 21 1 27 24 22 1 28 22 25 1 29 26 23 1 30 23 27 1 31 24 28 1 32 24 29 1 33 25 30 1 34 26 31 1 35 26 32 1 36 27 33 1 37 28 34 1 38 30 34 1 39 31 35 1 40 33 35 1 41 3 36 1 42 5 37 1 43 7 38 1 44 9 39 1 45 10 40 1 46 14 41 1 47 16 42 1 48 24 43 1 49 25 44 1 50 25 45 1 51 26 46 1 52 27 47 1 53 27 48 1 54 28 49 1 55 28 50 1 56 29 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1