@MOLECULE 50400355 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9363 3.1507 -1.2621 O.2 1 noname -0.2508 2 C1 -0.3353 4.1292 -1.7559 C.2 1 noname 0.0553 3 O2 -0.5716 5.3731 -1.2874 O.3 1 noname -0.1955 4 N1 0.5434 3.9436 -2.7504 N.3 1 noname -0.0208 5 C2 -1.8460 5.7005 -0.7535 C.3 1 noname 0.0710 6 C3 1.3237 5.0007 -3.4275 C.3 1 noname 0.0514 7 C4 0.9014 2.6452 -3.3616 C.3 1 noname 0.0386 8 C5 -1.8478 7.1607 -0.2967 C.3 1 noname -0.0357 9 C6 -2.9160 5.5012 -1.8288 C.3 1 noname -0.0357 10 C7 -2.1474 4.7923 0.4404 C.3 1 noname -0.0357 11 C8 1.7318 4.3882 -4.6812 C.2 1 noname 0.0336 12 C9 1.4700 3.0282 -4.6482 C.2 1 noname 0.0068 13 N2 2.2978 4.9866 -5.7585 N.2 1 noname -0.2464 14 C10 1.8263 2.3025 -5.8111 C.2 1 noname 0.0538 15 C11 2.6173 4.2961 -6.8944 C.2 1 noname 0.0726 16 N3 2.3619 2.9593 -6.8900 N.2 1 noname -0.2294 17 N4 1.7794 0.9539 -5.8808 N.3 1 noname -0.0900 18 C12 3.1754 4.9283 -7.9994 C.2 1 noname -0.0185 19 C13 0.5846 0.2367 -6.2640 C.3 1 noname 0.0281 20 C14 3.0461 0.2929 -5.7498 C.3 1 noname 0.0281 21 C15 3.4870 4.1929 -9.1370 C.2 1 noname -0.0122 22 C16 3.4219 6.2959 -7.9667 C.2 1 noname -0.0122 23 C17 0.8825 -0.9568 -7.2574 C.3 1 noname 0.0599 24 C18 3.3783 -0.4031 -7.1118 C.3 1 noname 0.0599 25 C19 4.0451 4.8250 -10.2420 C.2 1 noname -0.0223 26 C20 3.9800 6.9280 -9.0717 C.2 1 noname -0.0223 27 O3 2.2481 -1.0179 -7.8123 O.3 1 noname -0.3786 28 C21 4.2916 6.1926 -10.2093 C.2 1 noname -0.0036 29 N5 4.8297 6.8020 -11.2745 N.3 1 noname -0.1344 30 C22 5.6570 6.1281 -12.0850 C.2 1 noname 0.0382 31 O4 6.1589 6.6966 -13.0787 O.2 1 noname -0.2747 32 N6 5.9463 4.8448 -11.8303 N.3 1 noname -0.0587 33 C23 6.8169 4.1356 -12.6831 C.3 1 noname 0.0011 34 C24 6.9772 2.7027 -12.1712 C.3 1 noname -0.0521 35 H1 0.6482 5.8225 -3.6652 H 1 noname 0.0503 36 H2 2.2238 5.1870 -2.8418 H 1 noname 0.0503 37 H3 1.6950 2.1937 -2.7662 H 1 noname 0.0489 38 H4 -0.0179 2.0920 -3.5535 H 1 noname 0.0489 39 H5 -1.8478 7.2007 0.7925 H 1 noname 0.0259 40 H6 -0.9584 7.6619 -0.6787 H 1 noname 0.0259 41 H7 -2.7384 7.6598 -0.6787 H 1 noname 0.0259 42 H8 -3.8801 5.3216 -1.3531 H 1 noname 0.0259 43 H9 -2.9780 6.3949 -2.4497 H 1 noname 0.0259 44 H10 -2.6521 4.6450 -2.4497 H 1 noname 0.0259 45 H11 -2.0697 3.7496 0.1325 H 1 noname 0.0259 46 H12 -1.4308 4.9902 1.2375 H 1 noname 0.0259 47 H13 -3.1566 4.9902 0.8018 H 1 noname 0.0259 48 H14 0.2150 -0.1913 -5.3321 H 1 noname 0.0459 49 H15 -0.0135 0.9736 -6.8001 H 1 noname 0.0459 50 H16 3.7739 1.0865 -5.5810 H 1 noname 0.0459 51 H17 2.8965 -0.4790 -4.9949 H 1 noname 0.0459 52 H18 3.2936 3.1205 -9.1626 H 1 noname 0.0630 53 H19 3.1776 6.8725 -7.0746 H 1 noname 0.0630 54 H20 0.7940 -1.8759 -6.6782 H 1 noname 0.0580 55 H21 0.2513 -0.8010 -8.1323 H 1 noname 0.0580 56 H22 3.7140 0.3813 -7.7901 H 1 noname 0.0580 57 H23 4.0345 -1.2426 -6.8821 H 1 noname 0.0580 58 H24 4.2894 4.2484 -11.1341 H 1 noname 0.0639 59 H25 4.1733 8.0004 -9.0461 H 1 noname 0.0639 60 H26 4.6116 7.7693 -11.4665 H 1 noname 0.1384 61 H27 5.5198 4.4234 -11.0175 H 1 noname 0.1323 62 H28 6.3090 4.0973 -13.6468 H 1 noname 0.0430 63 H29 7.7802 4.6379 -12.5944 H 1 noname 0.0430 64 H30 6.9770 2.7042 -11.0812 H 1 noname 0.0243 65 H31 6.1499 2.0927 -12.5339 H 1 noname 0.0243 66 H32 7.9189 2.2906 -12.5339 H 1 noname 0.0243 @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 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 11 13 1 13 11 12 2 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 18 1 19 15 16 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 26 28 1 32 28 29 1 33 29 30 1 34 30 31 2 35 30 32 1 36 32 33 1 37 33 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 9 44 1 48 10 45 1 49 10 46 1 50 10 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 25 58 1 62 26 59 1 63 29 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 @SUBSTRUCTURE 1 noname 1