@MOLECULE 50128294 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.8208 -4.0400 -1.3176 O.3 1 noname -0.3778 2 C1 1.9304 -3.0245 -0.3142 C.3 1 noname 0.0646 3 C2 1.3244 -4.9631 -0.3556 C.3 1 noname 0.0646 4 C3 1.1933 -3.8813 0.7172 C.3 1 noname 0.0565 5 N1 -0.1844 -3.4360 1.1056 N.3 1 noname -0.2957 6 C4 -1.2255 -3.1369 0.0520 C.3 1 noname -0.0007 7 C5 -0.6260 -4.0406 2.4106 C.3 1 noname -0.0007 8 C6 -2.2163 -4.3166 -0.1318 C.3 1 noname -0.0321 9 C7 -2.1402 -4.3877 2.5538 C.3 1 noname -0.0321 10 C8 -2.8236 -4.8179 1.2188 C.3 1 noname 0.0339 11 C9 -3.0369 -6.2776 1.1678 C.2 1 noname -0.0612 12 N2 -2.1208 -7.2832 1.1709 N.3 1 noname -0.0498 13 C10 -4.3131 -6.8021 1.0356 C.2 1 noname 0.0193 14 N3 -2.7390 -8.3973 1.0000 N.2 1 noname -0.3488 15 C11 -0.6922 -7.1871 1.2947 C.3 1 noname -0.0277 16 C12 -4.0597 -8.1581 0.9887 C.2 1 noname 0.0424 17 C13 -0.0973 -7.5909 2.6444 C.3 1 noname -0.0325 18 C14 0.1182 -7.9810 0.2642 C.3 1 noname -0.0325 19 N4 -4.9593 -9.1411 1.2760 N.3 1 noname 0.0357 20 C15 1.3841 -7.4472 2.3112 C.3 1 noname -0.0514 21 C16 1.4859 -8.1340 0.9427 C.3 1 noname -0.0514 22 C17 -4.8596 -9.9081 2.4296 C.2 1 noname 0.0402 23 N5 -5.7332 -10.9624 2.6530 N.2 1 noname -0.2454 24 C18 -3.8728 -9.6412 3.4615 C.2 1 noname 0.0171 25 C19 -5.7450 -11.7946 3.7643 C.2 1 noname 0.0069 26 C20 -3.8177 -10.4691 4.6045 C.2 1 noname 0.0112 27 C21 -4.7434 -11.5336 4.7495 C.2 1 noname -0.0086 28 C22 -2.9264 -10.2573 5.5155 C.1 1 noname 0.0638 29 N6 -2.1343 -10.0691 6.3249 N.1 1 noname -0.1835 30 H1 2.9772 -2.8956 -0.0394 H 1 noname 0.0583 31 H2 1.3325 -2.1604 -0.6039 H 1 noname 0.0583 32 H3 0.3447 -5.3219 -0.6710 H 1 noname 0.0583 33 H4 2.1090 -5.6750 -0.0993 H 1 noname 0.0583 34 H5 1.5013 -4.0146 1.7542 H 1 noname 0.0515 35 H6 -1.8045 -2.2975 0.4371 H 1 noname 0.0430 36 H7 -0.6785 -3.0372 -0.8855 H 1 noname 0.0430 37 H8 -0.0957 -4.9916 2.4618 H 1 noname 0.0430 38 H9 -0.4264 -3.2649 3.1499 H 1 noname 0.0430 39 H10 -3.0500 -3.9188 -0.7105 H 1 noname 0.0286 40 H11 -1.6256 -5.1440 -0.5249 H 1 noname 0.0286 41 H12 -2.1840 -5.2612 3.2043 H 1 noname 0.0286 42 H13 -2.6299 -3.4607 2.8523 H 1 noname 0.0286 43 H14 -3.8008 -4.3389 1.2790 H 1 noname 0.0367 44 H15 -5.2697 -6.2821 0.9824 H 1 noname 0.0673 45 H16 -0.6728 -6.1095 1.1320 H 1 noname 0.0526 46 H17 -0.3657 -6.8406 3.3881 H 1 noname 0.0286 47 H18 -0.3170 -8.6427 2.8275 H 1 noname 0.0286 48 H19 -0.3278 -8.9713 0.1724 H 1 noname 0.0286 49 H20 0.2460 -7.3567 -0.6202 H 1 noname 0.0286 50 H21 -5.7125 -9.3040 0.6231 H 1 noname 0.1373 51 H22 1.6010 -6.3872 2.1795 H 1 noname 0.0267 52 H23 1.9526 -8.0344 3.0324 H 1 noname 0.0267 53 H24 1.6411 -9.1976 1.1240 H 1 noname 0.0267 54 H25 2.2071 -7.5713 0.3500 H 1 noname 0.0267 55 H26 -3.1685 -8.8135 3.3776 H 1 noname 0.0670 56 H27 -6.4833 -12.5912 3.8562 H 1 noname 0.0840 57 H28 -4.6839 -12.1641 5.6366 H 1 noname 0.0652 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 8 1 9 7 9 1 10 8 10 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 13 2 15 12 14 1 16 12 15 1 17 13 16 1 18 14 16 2 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 20 21 1 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 28 1 32 26 27 1 33 28 29 3 34 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 6 35 1 40 6 36 1 41 7 37 1 42 7 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 13 44 1 49 15 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 18 49 1 54 19 50 1 55 20 51 1 56 20 52 1 57 21 53 1 58 21 54 1 59 24 55 1 60 25 56 1 61 27 57 1 @SUBSTRUCTURE 1 noname 1