@MOLECULE 174606 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 10.1990 3.1411 0.3270 O.2 1 noname -0.2760 2 C1 9.1359 2.4869 0.3930 C.2 1 noname 0.1332 3 N1 9.0458 1.2925 -0.2079 N.3 1 noname -0.1137 4 C2 7.9924 3.0240 1.1247 C.3 1 noname 0.0099 5 C3 7.9062 0.5912 -0.1373 C.2 1 noname 0.0430 6 N2 6.7099 1.2669 -0.0327 N.2 1 noname -0.2244 7 C4 7.9658 -0.8276 -0.1723 C.2 1 noname 0.0044 8 C5 5.4942 0.6356 0.0582 C.2 1 noname 0.0278 9 C6 6.7139 -1.4922 -0.0826 C.2 1 noname -0.0090 10 C7 5.4624 -0.8020 0.0476 C.2 1 noname -0.0001 11 C8 4.2251 -1.4923 0.1795 C.2 1 noname 0.0317 12 N3 3.1060 -0.8455 -0.2717 N.2 1 noname -0.1999 13 C9 4.0735 -2.7960 0.7693 C.2 1 noname -0.0062 14 C10 1.8630 -1.3379 -0.1556 C.2 1 noname 0.0523 15 C11 2.7856 -3.3365 0.9138 C.2 1 noname -0.0125 16 N4 0.8527 -0.5912 -0.6180 N.2 1 noname -0.2299 17 C12 1.6502 -2.5901 0.4731 C.2 1 noname -0.0084 18 C13 -0.4411 -0.9776 -0.4749 C.2 1 noname 0.0954 19 C14 0.2949 -2.9710 0.5779 C.2 1 noname 0.0571 20 N5 -0.6920 -2.1548 0.1194 N.2 1 noname -0.2365 21 N6 -1.4521 -0.1551 -0.8165 N.3 1 noname -0.0528 22 N7 -0.1334 -4.1411 1.0303 N.3 1 noname -0.0852 23 C15 -2.5126 0.2615 0.1229 C.3 1 noname 0.0380 24 C16 -1.3979 0.3870 -2.1533 C.3 1 noname 0.0299 25 C17 -0.3805 -4.3682 2.4279 C.3 1 noname 0.0365 26 C18 -0.5506 -5.0388 0.0022 C.3 1 noname 0.0284 27 C19 -2.8285 1.7775 -0.0316 C.3 1 noname 0.0625 28 C20 -2.3133 0.0727 1.6481 C.3 1 noname -0.0468 29 C21 -1.2027 1.9192 -1.9910 C.3 1 noname 0.0600 30 C22 -1.5855 -5.3453 2.6669 C.3 1 noname 0.0625 31 C23 -0.6617 -3.0328 3.1196 C.3 1 noname -0.0469 32 C24 -2.0874 -5.2741 0.1868 C.3 1 noname 0.0599 33 O2 -1.8677 2.5283 -0.8375 O.3 1 noname -0.3783 34 O3 -2.5468 -5.4362 1.5693 O.3 1 noname -0.3783 35 H1 9.8369 0.9209 -0.7141 H 1 noname 0.1386 36 H2 8.1740 2.9387 2.1961 H 1 noname 0.0324 37 H3 7.8531 4.0727 0.8622 H 1 noname 0.0324 38 H4 7.0964 2.4616 0.8622 H 1 noname 0.0324 39 H5 8.9075 -1.3693 -0.2617 H 1 noname 0.0656 40 H6 4.5955 1.2476 0.1353 H 1 noname 0.0847 41 H7 6.7135 -2.5817 -0.1153 H 1 noname 0.0631 42 H8 4.9340 -3.3739 1.1064 H 1 noname 0.0645 43 H9 2.6687 -4.3230 1.3623 H 1 noname 0.0632 44 H10 -3.2578 -0.4574 -0.2176 H 1 noname 0.0493 45 H11 -0.5041 -0.0307 -2.6166 H 1 noname 0.0459 46 H12 -2.3771 0.2058 -2.5967 H 1 noname 0.0459 47 H13 0.5525 -4.8089 2.7793 H 1 noname 0.0492 48 H14 -0.3879 -4.5088 -0.9363 H 1 noname 0.0459 49 H15 -0.0272 -5.9748 0.1974 H 1 noname 0.0459 50 H16 -3.7628 1.8497 -0.5884 H 1 noname 0.0582 51 H17 -2.7507 2.2186 0.9621 H 1 noname 0.0582 52 H18 -2.2829 -0.9916 1.8815 H 1 noname 0.0247 53 H19 -1.3760 0.5384 1.9525 H 1 noname 0.0247 54 H20 -3.1410 0.5384 2.1830 H 1 noname 0.0247 55 H21 -0.1410 2.0792 -1.8029 H 1 noname 0.0580 56 H22 -1.6800 2.3864 -2.8524 H 1 noname 0.0580 57 H23 -1.1690 -6.3500 2.7381 H 1 noname 0.0582 58 H24 -2.1657 -4.9359 3.4939 H 1 noname 0.0582 59 H25 -0.6327 -3.1704 4.2005 H 1 noname 0.0247 60 H26 0.0945 -2.3050 2.8256 H 1 noname 0.0247 61 H27 -1.6472 -2.6718 2.8256 H 1 noname 0.0247 62 H28 -2.5864 -4.3669 -0.1536 H 1 noname 0.0580 63 H29 -2.3165 -6.2310 -0.2823 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 23 21 1 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 3 35 1 40 4 36 1 41 4 37 1 42 4 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 13 42 1 47 15 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 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 31 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 @SUBSTRUCTURE 1 noname 1