@MOLECULE 174581 68 72 1 SMALL USER_CHARGES @ATOM 1 S1 6.4099 3.2436 1.5733 S 1 noname -0.0399 2 O1 7.1049 3.7178 2.9225 O.2 1 noname -0.1899 3 O2 7.2100 3.8298 0.3306 O.2 1 noname -0.1899 4 N1 4.8258 3.8016 1.5332 N.3 1 noname 0.0866 5 C1 6.4148 1.4452 1.4958 C.3 1 noname 0.0607 6 C2 4.2422 3.4075 0.3932 C.2 1 noname -0.0143 7 C3 4.8218 5.2099 1.6009 C.3 1 noname 0.0099 8 C4 4.2981 4.2182 -0.7780 C.2 1 noname -0.0179 9 C5 3.5448 2.1609 0.3158 C.2 1 noname -0.0353 10 C6 3.6663 3.7850 -2.0030 C.2 1 noname -0.0275 11 C7 2.9110 1.6873 -0.8753 C.2 1 noname -0.0507 12 C8 3.7156 4.6596 -3.1312 C.2 1 noname 0.0304 13 C9 2.9826 2.5079 -2.0372 C.2 1 noname -0.0464 14 N2 4.7672 5.5444 -3.2792 N.2 1 noname -0.2028 15 C10 2.6564 4.6882 -4.0983 C.2 1 noname -0.0088 16 C11 4.8648 6.4570 -4.2820 C.2 1 noname 0.0516 17 C12 2.7217 5.5872 -5.1601 C.2 1 noname -0.0132 18 N3 5.8875 7.3653 -4.3470 N.2 1 noname -0.2299 19 C13 3.8306 6.4679 -5.2559 C.2 1 noname -0.0104 20 C14 5.9739 8.2932 -5.3529 C.2 1 noname 0.0954 21 C15 3.9656 7.4237 -6.2750 C.2 1 noname 0.0568 22 N4 5.0058 8.2688 -6.2852 N.2 1 noname -0.2366 23 N5 6.9083 9.2816 -5.5217 N.3 1 noname -0.0528 24 N6 3.0672 7.6672 -7.2040 N.3 1 noname -0.0852 25 C16 7.3019 10.0942 -4.3842 C.3 1 noname 0.0380 26 C17 7.3531 9.6214 -6.8739 C.3 1 noname 0.0299 27 C18 3.1061 6.9667 -8.4515 C.3 1 noname 0.0365 28 C19 2.2375 8.7940 -6.9355 C.3 1 noname 0.0284 29 C20 7.3128 11.6212 -4.7230 C.3 1 noname 0.0625 30 C21 8.7007 9.7279 -3.8618 C.3 1 noname -0.0468 31 C22 7.0486 11.1171 -7.1863 C.3 1 noname 0.0600 32 C23 2.6406 7.8774 -9.6448 C.3 1 noname 0.0625 33 C24 2.2065 5.7318 -8.3713 C.3 1 noname -0.0469 34 C25 2.5387 9.8539 -8.0485 C.3 1 noname 0.0599 35 O3 6.7539 11.9615 -6.0292 O.3 1 noname -0.3783 36 O4 2.7210 9.3273 -9.4125 O.3 1 noname -0.3783 37 H1 6.4159 1.0380 2.5069 H 1 noname 0.0441 38 H2 5.5257 1.1020 0.9668 H 1 noname 0.0441 39 H3 7.3057 1.1068 0.9668 H 1 noname 0.0441 40 H4 4.8208 5.5235 2.6448 H 1 noname 0.0413 41 H5 5.7106 5.6001 1.1051 H 1 noname 0.0413 42 H6 3.9307 5.5949 1.1051 H 1 noname 0.0413 43 H7 4.8252 5.1715 -0.7367 H 1 noname 0.0646 44 H8 3.4937 1.5400 1.2102 H 1 noname 0.0639 45 H9 2.3894 0.7304 -0.8969 H 1 noname 0.0623 46 H10 2.5124 2.1573 -2.9559 H 1 noname 0.0629 47 H11 1.7964 4.0225 -4.0259 H 1 noname 0.0645 48 H12 1.9218 5.6011 -5.9005 H 1 noname 0.0632 49 H13 6.5309 9.8301 -3.6603 H 1 noname 0.0493 50 H14 8.4362 9.4997 -6.8627 H 1 noname 0.0459 51 H15 6.7432 9.0132 -7.5419 H 1 noname 0.0459 52 H16 4.1545 6.6858 -8.5520 H 1 noname 0.0492 53 H17 1.2126 8.4420 -7.0527 H 1 noname 0.0459 54 H18 2.5724 9.1867 -5.9755 H 1 noname 0.0459 55 H19 6.6482 12.1097 -4.0104 H 1 noname 0.0582 56 H20 8.3576 11.9245 -4.7901 H 1 noname 0.0582 57 H21 8.6935 9.7297 -2.7719 H 1 noname 0.0247 58 H22 8.9747 8.7361 -4.2217 H 1 noname 0.0247 59 H23 9.4256 10.4580 -4.2217 H 1 noname 0.0247 60 H24 7.9630 11.5424 -7.6000 H 1 noname 0.0580 61 H25 6.1276 11.1335 -7.7690 H 1 noname 0.0580 62 H26 3.3376 7.7015 -10.4641 H 1 noname 0.0582 63 H27 1.5760 7.6904 -9.7852 H 1 noname 0.0582 64 H28 2.0245 5.4821 -7.3260 H 1 noname 0.0247 65 H29 1.2576 5.9408 -8.8654 H 1 noname 0.0247 66 H30 2.6963 4.8927 -8.8654 H 1 noname 0.0247 67 H31 1.6535 10.4855 -8.1237 H 1 noname 0.0580 68 H32 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 4 7 1 7 6 8 2 8 6 9 1 9 8 10 1 10 9 11 2 11 10 12 1 12 10 13 2 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 5 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 9 44 1 49 11 45 1 50 13 46 1 51 15 47 1 52 17 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 @SUBSTRUCTURE 1 noname 1