@MOLECULE 50304676 55 60 1 SMALL USER_CHARGES @ATOM 1 S1 4.0771 -0.4368 -3.5353 S.3 1 noname -0.2070 2 C1 3.3509 1.1160 -3.1394 C.2 1 noname -0.0029 3 C2 5.0926 0.0688 -4.8943 C.2 1 noname 0.0392 4 C3 2.4336 1.5586 -2.1776 C.2 1 noname 0.0721 5 C4 3.9858 2.0071 -4.0100 C.2 1 noname 0.0846 6 C5 4.8716 1.4552 -4.9660 C.2 1 noname 0.0317 7 N1 2.2984 2.9000 -2.0640 N.2 1 noname -0.2340 8 N2 1.7807 0.7949 -1.2844 N.3 1 noname -0.0826 9 N3 3.7660 3.3263 -3.8258 N.2 1 noname -0.2436 10 C6 2.9619 3.8031 -2.8094 C.2 1 noname 0.0780 11 C7 0.3477 1.0611 -1.0953 C.3 1 noname 0.0311 12 C8 2.6315 -0.0675 -0.4609 C.3 1 noname 0.0311 13 C9 2.7888 5.1660 -2.4735 C.2 1 noname -0.0181 14 C10 -0.1586 0.4024 0.2207 C.3 1 noname 0.0713 15 C11 1.8553 -0.5896 0.7831 C.3 1 noname 0.0713 16 C12 3.5390 6.0874 -3.2569 C.2 1 noname -0.0118 17 C13 1.9095 5.5965 -1.4081 C.2 1 noname -0.0118 18 O1 0.9128 0.4273 1.1997 O.3 1 noname -0.3721 19 C14 -0.3944 -1.0972 -0.0153 C.3 1 noname -0.0229 20 C15 0.9313 -1.7619 0.4148 C.3 1 noname -0.0229 21 C16 3.4196 7.4563 -2.9865 C.2 1 noname -0.0218 22 C17 1.7723 6.9784 -1.1314 C.2 1 noname -0.0218 23 C18 2.5274 7.8807 -1.9256 C.2 1 noname -0.0033 24 N4 2.2774 9.1617 -1.5749 N.3 1 noname -0.1235 25 C19 2.3780 10.1561 -2.5575 C.2 1 noname 0.1203 26 O2 2.5730 9.7478 -3.7227 O.2 1 noname -0.2544 27 N5 2.2892 11.5492 -2.4085 N.3 1 noname -0.1231 28 C20 2.4457 12.3621 -3.4875 C.2 1 noname -0.0014 29 C21 2.2700 13.7292 -3.1362 C.2 1 noname -0.0005 30 C22 2.7501 11.9343 -4.8440 C.2 1 noname -0.0005 31 C23 2.4006 14.6948 -4.1697 C.2 1 noname 0.0047 32 C24 2.8733 12.9159 -5.8489 C.2 1 noname 0.0047 33 N6 2.6892 14.2179 -5.4343 N.2 1 noname -0.2542 34 H1 5.7697 -0.4135 -5.5992 H 1 noname 0.0740 35 H2 5.3608 2.0692 -5.7222 H 1 noname 0.0654 36 H3 0.2645 2.1413 -0.9757 H 1 noname 0.0462 37 H4 -0.1538 0.5645 -1.9259 H 1 noname 0.0462 38 H5 2.8638 -0.9281 -1.0882 H 1 noname 0.0462 39 H6 3.4336 0.5769 -0.1010 H 1 noname 0.0462 40 H7 -1.0335 0.9344 0.5943 H 1 noname 0.0616 41 H8 2.5716 -0.8303 1.5687 H 1 noname 0.0616 42 H9 4.1982 5.7481 -4.0559 H 1 noname 0.0630 43 H10 1.3483 4.8771 -0.8117 H 1 noname 0.0630 44 H11 -1.1734 -1.4246 0.6732 H 1 noname 0.0294 45 H12 -0.5150 -1.2509 -1.0877 H 1 noname 0.0294 46 H13 1.3556 -2.2567 -0.4589 H 1 noname 0.0294 47 H14 0.7396 -2.3314 1.3242 H 1 noname 0.0294 48 H15 3.9989 8.1643 -3.5790 H 1 noname 0.0639 49 H16 1.1126 7.3329 -0.3395 H 1 noname 0.0639 50 H17 2.0259 9.3672 -0.6186 H 1 noname 0.1385 51 H18 2.1098 11.9739 -1.5099 H 1 noname 0.1385 52 H19 2.0436 14.0262 -2.1121 H 1 noname 0.0655 53 H20 2.8852 10.8849 -5.1058 H 1 noname 0.0655 54 H21 2.2833 15.7648 -3.9983 H 1 noname 0.0839 55 H22 3.0984 12.6812 -6.8892 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 2 9 5 6 1 10 7 10 2 11 8 11 1 12 8 12 1 13 9 10 1 14 10 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 15 18 1 23 16 21 1 24 17 22 2 25 19 20 1 26 21 23 2 27 22 23 1 28 23 24 1 29 24 25 1 30 25 26 2 31 25 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 29 31 1 36 30 32 2 37 31 33 2 38 32 33 1 39 3 34 1 40 6 35 1 41 11 36 1 42 11 37 1 43 12 38 1 44 12 39 1 45 14 40 1 46 15 41 1 47 16 42 1 48 17 43 1 49 19 44 1 50 19 45 1 51 20 46 1 52 20 47 1 53 21 48 1 54 22 49 1 55 24 50 1 56 27 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1