@MOLECULE 174534 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 6.7237 4.5946 -1.2321 O.2 1 noname -0.2955 2 C1 5.9654 5.2355 -0.4727 C.2 1 noname 0.0400 3 N1 5.1813 4.6942 0.6233 N.3 1 noname -0.0763 4 C2 5.6871 6.7388 -0.5213 C.3 1 noname 0.0327 5 C3 5.4370 3.2643 0.6777 C.3 1 noname 0.0278 6 C4 6.6465 7.4626 -1.4611 C.3 1 noname -0.0421 7 C5 6.2594 7.5691 0.6462 C.3 1 noname -0.0421 8 C6 4.6188 2.7339 1.7662 C.2 1 noname -0.0397 9 C7 7.2741 8.2473 -0.2914 C.3 1 noname -0.0518 10 C8 3.2910 2.3259 1.4953 C.2 1 noname -0.0251 11 C9 5.1507 2.6844 3.0881 C.2 1 noname -0.0427 12 C10 2.4756 1.8330 2.5617 C.2 1 noname -0.0272 13 C11 4.3835 2.1933 4.1794 C.2 1 noname -0.0505 14 C12 1.1242 1.4495 2.2771 C.2 1 noname 0.0303 15 C13 3.0625 1.7707 3.8799 C.2 1 noname -0.0332 16 N2 0.7987 1.0099 1.0063 N.2 1 noname -0.2030 17 C14 0.0997 1.5689 3.2564 C.2 1 noname -0.0090 18 C15 -0.4652 0.6816 0.6144 C.2 1 noname 0.0515 19 C16 -1.2109 1.2367 2.9076 C.2 1 noname -0.0133 20 N3 -0.7709 0.3107 -0.6745 N.2 1 noname -0.2299 21 C17 -1.4971 0.7816 1.5901 C.2 1 noname -0.0105 22 C18 -2.0483 -0.0030 -1.0462 C.2 1 noname 0.0954 23 C19 -2.7929 0.4588 1.1740 C.2 1 noname 0.0567 24 N4 -3.0022 0.0705 -0.0975 N.2 1 noname -0.2366 25 N5 -2.4960 -0.3393 -2.3106 N.3 1 noname -0.0528 26 N6 -3.9321 0.5914 1.8936 N.3 1 noname -0.0852 27 C20 -2.0492 0.4356 -3.4561 C.3 1 noname 0.0380 28 C21 -3.5531 -1.3425 -2.4436 C.3 1 noname 0.0299 29 C22 -4.3794 -0.5107 2.7265 C.3 1 noname 0.0365 30 C23 -4.6878 1.7945 1.6088 C.3 1 noname 0.0284 31 C24 -3.2387 0.8195 -4.3996 C.3 1 noname 0.0625 32 C25 -1.0071 -0.3181 -4.2993 C.3 1 noname -0.0468 33 C26 -4.7828 -0.7304 -3.1838 C.3 1 noname 0.0600 34 C27 -5.9325 -0.5865 2.7596 C.3 1 noname 0.0625 35 C28 -3.8557 -0.4016 4.1712 C.3 1 noname -0.0469 36 C29 -6.0437 1.3073 1.0414 C.3 1 noname 0.0599 37 O2 -4.5472 0.5693 -3.8064 O.3 1 noname -0.3783 38 O3 -6.5836 0.0835 1.6354 O.3 1 noname -0.3783 39 H1 4.5704 5.2163 1.2351 H 1 noname 0.1313 40 H2 4.6100 6.7085 -0.6856 H 1 noname 0.0397 41 H3 5.0647 2.8329 -0.2515 H 1 noname 0.0483 42 H4 6.4817 3.1325 0.9596 H 1 noname 0.0483 43 H5 7.3671 6.7598 -1.8793 H 1 noname 0.0274 44 H6 6.0953 8.1343 -2.1191 H 1 noname 0.0274 45 H7 5.5232 8.2921 0.9975 H 1 noname 0.0274 46 H8 6.7721 6.9231 1.3589 H 1 noname 0.0274 47 H9 8.2873 7.9014 -0.0867 H 1 noname 0.0267 48 H10 7.0704 9.3143 -0.3817 H 1 noname 0.0267 49 H11 2.9018 2.3905 0.4792 H 1 noname 0.0633 50 H12 6.1684 3.0305 3.2687 H 1 noname 0.0626 51 H13 4.7864 2.1435 5.1910 H 1 noname 0.0622 52 H14 2.4680 1.3780 4.7048 H 1 noname 0.0629 53 H15 0.3174 1.9127 4.2676 H 1 noname 0.0645 54 H16 -1.9999 1.3313 3.6537 H 1 noname 0.0632 55 H17 -1.5995 1.3018 -2.9709 H 1 noname 0.0493 56 H18 -3.1361 -2.1225 -3.0807 H 1 noname 0.0459 57 H19 -3.8615 -1.5777 -1.4250 H 1 noname 0.0459 58 H20 -3.9355 -1.3763 2.2349 H 1 noname 0.0492 59 H21 -4.8663 2.2832 2.5666 H 1 noname 0.0459 60 H22 -4.1490 2.3204 0.8207 H 1 noname 0.0459 61 H23 -3.2035 1.8995 -4.5424 H 1 noname 0.0582 62 H24 -3.1961 0.1541 -5.2619 H 1 noname 0.0582 63 H25 -0.3043 -0.8263 -3.6391 H 1 noname 0.0247 64 H26 -1.5106 -1.0522 -4.9282 H 1 noname 0.0247 65 H27 -0.4676 0.3901 -4.9282 H 1 noname 0.0247 66 H28 -5.0092 -1.3913 -4.0205 H 1 noname 0.0580 67 H29 -5.5407 -0.5312 -2.4261 H 1 noname 0.0580 68 H30 -6.2026 -1.6365 2.6476 H 1 noname 0.0582 69 H31 -6.2599 -0.0303 3.6381 H 1 noname 0.0582 70 H32 -3.7074 -1.4009 4.5803 H 1 noname 0.0247 71 H33 -2.9079 0.1367 4.1744 H 1 noname 0.0247 72 H34 -4.5813 0.1367 4.7810 H 1 noname 0.0247 73 H35 -6.7774 2.0733 1.2922 H 1 noname 0.0580 74 H36 -5.8660 1.0433 -0.0012 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 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 9 1 10 8 10 2 11 8 11 1 12 10 12 1 13 11 13 2 14 12 14 1 15 12 15 2 16 13 15 1 17 14 16 2 18 14 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 22 25 1 28 23 26 1 29 23 24 1 30 27 25 1 31 25 28 1 32 29 26 1 33 26 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 1 38 29 35 1 39 30 36 1 40 31 37 1 41 33 37 1 42 34 38 1 43 36 38 1 44 3 39 1 45 4 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 7 45 1 51 7 46 1 52 9 47 1 53 9 48 1 54 10 49 1 55 11 50 1 56 13 51 1 57 15 52 1 58 17 53 1 59 19 54 1 60 27 55 1 61 28 56 1 62 28 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 35 72 1 78 36 73 1 79 36 74 1 @SUBSTRUCTURE 1 noname 1