@MOLECULE 174329 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 6.4099 3.2436 1.5733 S 1 noname -0.0431 2 O1 7.1049 3.7178 2.9225 O.2 1 noname -0.1910 3 O2 7.2100 3.8298 0.3306 O.2 1 noname -0.1910 4 N1 4.8258 3.8016 1.5332 N.3 1 noname 0.0820 5 C1 6.4148 1.4452 1.4958 C.3 1 noname 0.0605 6 C2 4.2422 3.4075 0.3932 C.2 1 noname -0.0157 7 C3 4.2981 4.2182 -0.7780 C.2 1 noname -0.0195 8 C4 3.5448 2.1609 0.3158 C.2 1 noname -0.0368 9 C5 3.6663 3.7850 -2.0030 C.2 1 noname -0.0280 10 C6 2.9110 1.6873 -0.8753 C.2 1 noname -0.0512 11 C7 3.7156 4.6596 -3.1312 C.2 1 noname 0.0304 12 C8 2.9826 2.5079 -2.0372 C.2 1 noname -0.0471 13 N2 4.7672 5.5444 -3.2792 N.2 1 noname -0.2028 14 C9 2.6564 4.6882 -4.0983 C.2 1 noname -0.0088 15 C10 4.8648 6.4570 -4.2820 C.2 1 noname 0.0516 16 C11 2.7217 5.5872 -5.1601 C.2 1 noname -0.0132 17 N3 5.8875 7.3653 -4.3470 N.2 1 noname -0.2299 18 C12 3.8306 6.4679 -5.2559 C.2 1 noname -0.0104 19 C13 5.9739 8.2932 -5.3529 C.2 1 noname 0.0954 20 C14 3.9656 7.4237 -6.2750 C.2 1 noname 0.0568 21 N4 5.0058 8.2688 -6.2852 N.2 1 noname -0.2366 22 N5 6.9083 9.2816 -5.5217 N.3 1 noname -0.0528 23 N6 3.0672 7.6672 -7.2040 N.3 1 noname -0.0852 24 C15 7.3019 10.0942 -4.3842 C.3 1 noname 0.0380 25 C16 7.3531 9.6214 -6.8739 C.3 1 noname 0.0299 26 C17 3.1061 6.9667 -8.4515 C.3 1 noname 0.0365 27 C18 2.2375 8.7940 -6.9355 C.3 1 noname 0.0284 28 C19 7.3128 11.6212 -4.7230 C.3 1 noname 0.0625 29 C20 8.7007 9.7279 -3.8618 C.3 1 noname -0.0468 30 C21 7.0486 11.1171 -7.1863 C.3 1 noname 0.0600 31 C22 2.6406 7.8774 -9.6448 C.3 1 noname 0.0625 32 C23 2.2065 5.7318 -8.3713 C.3 1 noname -0.0469 33 C24 2.5387 9.8539 -8.0485 C.3 1 noname 0.0599 34 O3 6.7539 11.9615 -6.0292 O.3 1 noname -0.3783 35 O4 2.7210 9.3273 -9.4125 O.3 1 noname -0.3783 36 H1 4.2535 4.3462 2.1624 H 1 noname 0.1502 37 H2 6.4159 1.0380 2.5069 H 1 noname 0.0440 38 H3 5.5257 1.1020 0.9668 H 1 noname 0.0440 39 H4 7.3057 1.1068 0.9668 H 1 noname 0.0440 40 H5 4.8252 5.1715 -0.7367 H 1 noname 0.0646 41 H6 3.4937 1.5400 1.2102 H 1 noname 0.0639 42 H7 2.3894 0.7304 -0.8969 H 1 noname 0.0623 43 H8 2.5124 2.1573 -2.9559 H 1 noname 0.0629 44 H9 1.7964 4.0225 -4.0259 H 1 noname 0.0645 45 H10 1.9218 5.6011 -5.9005 H 1 noname 0.0632 46 H11 6.5309 9.8301 -3.6603 H 1 noname 0.0493 47 H12 8.4362 9.4997 -6.8627 H 1 noname 0.0459 48 H13 6.7432 9.0132 -7.5419 H 1 noname 0.0459 49 H14 4.1545 6.6858 -8.5520 H 1 noname 0.0492 50 H15 1.2126 8.4420 -7.0527 H 1 noname 0.0459 51 H16 2.5724 9.1867 -5.9755 H 1 noname 0.0459 52 H17 6.6482 12.1097 -4.0104 H 1 noname 0.0582 53 H18 8.3576 11.9245 -4.7901 H 1 noname 0.0582 54 H19 8.6935 9.7297 -2.7719 H 1 noname 0.0247 55 H20 8.9747 8.7361 -4.2217 H 1 noname 0.0247 56 H21 9.4256 10.4580 -4.2217 H 1 noname 0.0247 57 H22 7.9630 11.5424 -7.6000 H 1 noname 0.0580 58 H23 6.1276 11.1335 -7.7690 H 1 noname 0.0580 59 H24 3.3376 7.7015 -10.4641 H 1 noname 0.0582 60 H25 1.5760 7.6904 -9.7852 H 1 noname 0.0582 61 H26 2.0245 5.4821 -7.3260 H 1 noname 0.0247 62 H27 1.2576 5.9408 -8.8654 H 1 noname 0.0247 63 H28 2.6963 4.8927 -8.8654 H 1 noname 0.0247 64 H29 1.6535 10.4855 -8.1237 H 1 noname 0.0580 65 H30 3.5044 10.2960 -7.8033 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 24 22 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 8 41 1 46 10 42 1 47 12 43 1 48 14 44 1 49 16 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 @SUBSTRUCTURE 1 noname 1