@MOLECULE 35616 66 72 1 SMALL USER_CHARGES @ATOM 1 O1 1.5479 -0.7824 4.9804 O.2 1 noname -0.2932 2 C1 1.5460 -1.8117 4.2711 C.2 1 noname 0.0238 3 N1 1.5278 -1.6836 2.7930 N.3 1 noname -0.0664 4 C2 1.5619 -3.1524 4.9194 C.2 1 noname 0.0227 5 C3 2.8982 -1.7286 2.1779 C.3 1 noname 0.0079 6 C4 0.8754 -0.4005 2.3671 C.3 1 noname 0.0079 7 C5 1.5508 -3.2566 6.3353 C.2 1 noname 0.0379 8 C6 1.6283 -4.3600 4.1696 C.2 1 noname 0.0006 9 C7 2.7801 -1.8807 0.6322 C.3 1 noname -0.0190 10 C8 0.4838 -0.5382 0.8621 C.3 1 noname -0.0190 11 N2 1.6479 -4.5048 6.9054 N.2 1 noname -0.2406 12 C9 1.7358 -5.6534 4.7547 C.2 1 noname -0.0120 13 C10 1.7378 -0.8794 -0.0122 C.3 1 noname 0.0498 14 C11 1.7541 -5.6700 6.1733 C.2 1 noname 0.0106 15 N3 2.3942 0.2615 -0.5779 N.3 1 noname 0.0477 16 N4 2.4845 1.4675 -0.0854 N.2 1 noname -0.2883 17 C12 3.0887 0.2072 -1.7292 C.2 1 noname 0.1132 18 C13 3.2319 2.2704 -0.8770 C.2 1 noname 0.0336 19 N5 3.3447 -0.8295 -2.5662 N.2 1 noname -0.2421 20 C14 3.6051 1.4725 -1.9449 C.2 1 noname -0.0160 21 C15 4.1201 -0.6585 -3.6832 C.2 1 noname 0.0746 22 C16 4.3808 1.6895 -3.1036 C.2 1 noname 0.0577 23 N6 4.5841 0.6135 -3.9051 N.2 1 noname -0.2577 24 C17 4.4691 -1.7202 -4.5840 C.2 1 noname -0.0107 25 N7 5.0013 2.8559 -3.4196 N.3 1 noname -0.0868 26 C18 5.2918 -1.4066 -5.7205 C.2 1 noname -0.0004 27 C19 4.0223 -3.0747 -4.3784 C.2 1 noname -0.0096 28 C20 4.3108 3.9057 -4.1442 C.3 1 noname 0.0281 29 C21 6.4182 2.9218 -3.1538 C.3 1 noname 0.0281 30 C22 5.6191 -2.4509 -6.6070 C.2 1 noname -0.0247 31 C23 4.3538 -4.1336 -5.2723 C.2 1 noname -0.0312 32 C24 5.1951 4.4684 -5.3063 C.3 1 noname 0.0599 33 C25 7.1643 3.1332 -4.5100 C.3 1 noname 0.0599 34 C26 5.1590 -3.7592 -6.3849 C.2 1 noname -0.0736 35 C27 6.3730 -2.4289 -7.7712 C.2 1 noname -0.0378 36 O2 6.3316 3.6079 -5.6154 O.3 1 noname -0.3786 37 N8 5.6144 -4.5208 -7.3914 N.3 1 noname -0.0755 38 C28 6.3408 -3.7472 -8.2299 C.2 1 noname -0.1114 39 H1 3.3493 -0.7560 2.3746 H 1 noname 0.0436 40 H2 3.3698 -2.6349 2.5578 H 1 noname 0.0436 41 H3 -0.0456 -0.3161 2.9439 H 1 noname 0.0436 42 H4 1.6387 0.3739 2.4426 H 1 noname 0.0436 43 H5 1.4681 -2.3826 6.9814 H 1 noname 0.0847 44 H6 1.5948 -4.2902 3.0823 H 1 noname 0.0631 45 H7 3.7563 -1.6048 0.2333 H 1 noname 0.0299 46 H8 2.3859 -2.8828 0.4637 H 1 noname 0.0299 47 H9 -0.1842 -1.3968 0.7948 H 1 noname 0.0299 48 H10 0.1407 0.4456 0.5418 H 1 noname 0.0299 49 H11 1.7994 -6.5647 4.1600 H 1 noname 0.0639 50 H12 1.3188 -1.3326 -0.9106 H 1 noname 0.0528 51 H13 1.8531 -6.6086 6.7185 H 1 noname 0.0839 52 H14 3.4765 3.3171 -0.6963 H 1 noname 0.0865 53 H15 5.6599 -0.3977 -5.9064 H 1 noname 0.0637 54 H16 3.4072 -3.3082 -3.5094 H 1 noname 0.0630 55 H17 3.4452 3.4176 -4.5919 H 1 noname 0.0459 56 H18 4.1700 4.7053 -3.4169 H 1 noname 0.0459 57 H19 6.5614 3.8121 -2.5415 H 1 noname 0.0459 58 H20 6.6899 1.9415 -2.7623 H 1 noname 0.0459 59 H21 4.0152 -5.1578 -5.1162 H 1 noname 0.0642 60 H22 4.5870 4.4611 -6.2109 H 1 noname 0.0580 61 H23 5.6392 5.4000 -4.9557 H 1 noname 0.0580 62 H24 7.8829 3.9375 -4.3520 H 1 noname 0.0580 63 H25 7.5080 2.1517 -4.8366 H 1 noname 0.0580 64 H26 6.8752 -1.5728 -8.2218 H 1 noname 0.0642 65 H27 5.4397 -5.5096 -7.4995 H 1 noname 0.1522 66 H28 6.8232 -4.1256 -9.1311 H 1 noname 0.0789 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 15 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 24 26 2 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 27 31 2 35 28 32 1 36 29 33 1 37 30 34 2 38 30 35 1 39 31 34 1 40 32 36 1 41 33 36 1 42 34 37 1 43 35 38 2 44 37 38 1 45 5 39 1 46 5 40 1 47 6 41 1 48 6 42 1 49 7 43 1 50 8 44 1 51 9 45 1 52 9 46 1 53 10 47 1 54 10 48 1 55 12 49 1 56 13 50 1 57 14 51 1 58 18 52 1 59 26 53 1 60 27 54 1 61 28 55 1 62 28 56 1 63 29 57 1 64 29 58 1 65 31 59 1 66 32 60 1 67 32 61 1 68 33 62 1 69 33 63 1 70 35 64 1 71 37 65 1 72 38 66 1 @SUBSTRUCTURE 1 noname 1