@MOLECULE 174541 77 82 1 SMALL USER_CHARGES @ATOM 1 O1 6.7237 4.5946 -1.2321 O.2 1 noname -0.2942 2 C1 5.9654 5.2355 -0.4727 C.2 1 noname 0.0438 3 N1 5.1813 4.6942 0.6233 N.3 1 noname -0.0683 4 C2 5.6871 6.7388 -0.5213 C.3 1 noname 0.0329 5 C3 5.4370 3.2643 0.6777 C.3 1 noname 0.0306 6 C4 4.3282 5.4222 1.4779 C.3 1 noname -0.0054 7 C5 6.6465 7.4626 -1.4611 C.3 1 noname -0.0421 8 C6 6.2594 7.5691 0.6462 C.3 1 noname -0.0421 9 C7 4.6188 2.7339 1.7662 C.2 1 noname -0.0396 10 C8 7.2741 8.2473 -0.2914 C.3 1 noname -0.0518 11 C9 3.2910 2.3259 1.4953 C.2 1 noname -0.0250 12 C10 5.1507 2.6844 3.0881 C.2 1 noname -0.0426 13 C11 2.4756 1.8330 2.5617 C.2 1 noname -0.0272 14 C12 4.3835 2.1933 4.1794 C.2 1 noname -0.0505 15 C13 1.1242 1.4495 2.2771 C.2 1 noname 0.0303 16 C14 3.0625 1.7707 3.8799 C.2 1 noname -0.0331 17 N2 0.7987 1.0099 1.0063 N.2 1 noname -0.2030 18 C15 0.0997 1.5689 3.2564 C.2 1 noname -0.0090 19 C16 -0.4652 0.6816 0.6144 C.2 1 noname 0.0515 20 C17 -1.2109 1.2367 2.9076 C.2 1 noname -0.0133 21 N3 -0.7709 0.3107 -0.6745 N.2 1 noname -0.2299 22 C18 -1.4971 0.7816 1.5901 C.2 1 noname -0.0105 23 C19 -2.0483 -0.0030 -1.0462 C.2 1 noname 0.0954 24 C20 -2.7929 0.4588 1.1740 C.2 1 noname 0.0567 25 N4 -3.0022 0.0705 -0.0975 N.2 1 noname -0.2366 26 N5 -2.4960 -0.3393 -2.3106 N.3 1 noname -0.0528 27 N6 -3.9321 0.5914 1.8936 N.3 1 noname -0.0852 28 C21 -2.0492 0.4356 -3.4561 C.3 1 noname 0.0380 29 C22 -3.5531 -1.3425 -2.4436 C.3 1 noname 0.0299 30 C23 -4.3794 -0.5107 2.7265 C.3 1 noname 0.0365 31 C24 -4.6878 1.7945 1.6088 C.3 1 noname 0.0284 32 C25 -3.2387 0.8195 -4.3996 C.3 1 noname 0.0625 33 C26 -1.0071 -0.3181 -4.2993 C.3 1 noname -0.0468 34 C27 -4.7828 -0.7304 -3.1838 C.3 1 noname 0.0600 35 C28 -5.9325 -0.5865 2.7596 C.3 1 noname 0.0625 36 C29 -3.8557 -0.4016 4.1712 C.3 1 noname -0.0469 37 C30 -6.0437 1.3073 1.0414 C.3 1 noname 0.0599 38 O2 -4.5472 0.5693 -3.8064 O.3 1 noname -0.3783 39 O3 -6.5836 0.0835 1.6354 O.3 1 noname -0.3783 40 H1 4.6100 6.7085 -0.6856 H 1 noname 0.0397 41 H2 5.0647 2.8329 -0.2515 H 1 noname 0.0486 42 H3 6.4817 3.1325 0.9596 H 1 noname 0.0486 43 H4 4.5822 5.2054 2.5155 H 1 noname 0.0399 44 H5 4.4492 6.4889 1.2895 H 1 noname 0.0399 45 H6 3.2938 5.1350 1.2895 H 1 noname 0.0399 46 H7 7.3671 6.7598 -1.8793 H 1 noname 0.0274 47 H8 6.0953 8.1343 -2.1191 H 1 noname 0.0274 48 H9 5.5232 8.2921 0.9975 H 1 noname 0.0274 49 H10 6.7721 6.9231 1.3589 H 1 noname 0.0274 50 H11 8.2873 7.9014 -0.0867 H 1 noname 0.0267 51 H12 7.0704 9.3143 -0.3817 H 1 noname 0.0267 52 H13 2.9018 2.3905 0.4792 H 1 noname 0.0633 53 H14 6.1684 3.0305 3.2687 H 1 noname 0.0626 54 H15 4.7864 2.1435 5.1910 H 1 noname 0.0622 55 H16 2.4680 1.3780 4.7048 H 1 noname 0.0629 56 H17 0.3174 1.9127 4.2676 H 1 noname 0.0645 57 H18 -1.9999 1.3313 3.6537 H 1 noname 0.0632 58 H19 -1.5995 1.3018 -2.9709 H 1 noname 0.0493 59 H20 -3.1361 -2.1225 -3.0807 H 1 noname 0.0459 60 H21 -3.8615 -1.5777 -1.4250 H 1 noname 0.0459 61 H22 -3.9355 -1.3763 2.2349 H 1 noname 0.0492 62 H23 -4.8663 2.2832 2.5666 H 1 noname 0.0459 63 H24 -4.1490 2.3204 0.8207 H 1 noname 0.0459 64 H25 -3.2035 1.8995 -4.5424 H 1 noname 0.0582 65 H26 -3.1961 0.1541 -5.2619 H 1 noname 0.0582 66 H27 -0.3043 -0.8263 -3.6391 H 1 noname 0.0247 67 H28 -1.5106 -1.0522 -4.9282 H 1 noname 0.0247 68 H29 -0.4676 0.3901 -4.9282 H 1 noname 0.0247 69 H30 -5.0092 -1.3913 -4.0205 H 1 noname 0.0580 70 H31 -5.5407 -0.5312 -2.4261 H 1 noname 0.0580 71 H32 -6.2026 -1.6365 2.6476 H 1 noname 0.0582 72 H33 -6.2599 -0.0303 3.6381 H 1 noname 0.0582 73 H34 -3.7074 -1.4009 4.5803 H 1 noname 0.0247 74 H35 -2.9079 0.1367 4.1744 H 1 noname 0.0247 75 H36 -4.5813 0.1367 4.7810 H 1 noname 0.0247 76 H37 -6.7774 2.0733 1.2922 H 1 noname 0.0580 77 H38 -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 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 7 10 1 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 16 1 18 15 17 2 19 15 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 28 26 1 32 26 29 1 33 30 27 1 34 27 31 1 35 28 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 31 37 1 41 32 38 1 42 34 38 1 43 35 39 1 44 37 39 1 45 4 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 6 45 1 51 7 46 1 52 7 47 1 53 8 48 1 54 8 49 1 55 10 50 1 56 10 51 1 57 11 52 1 58 12 53 1 59 14 54 1 60 16 55 1 61 18 56 1 62 20 57 1 63 28 58 1 64 29 59 1 65 29 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 33 68 1 74 34 69 1 75 34 70 1 76 35 71 1 77 35 72 1 78 36 73 1 79 36 74 1 80 36 75 1 81 37 76 1 82 37 77 1 @SUBSTRUCTURE 1 noname 1