@MOLECULE 50394850 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.8792 -6.8950 -3.4743 O.3 1 noname -0.2487 2 C1 1.8590 -5.7321 -2.7889 C.2 1 noname 0.0326 3 C2 0.6765 -7.0273 -4.2176 C.3 1 noname 0.0440 4 N1 2.3639 -4.5877 -3.3766 N.2 1 noname -0.2277 5 C3 1.3193 -5.7045 -1.4754 C.2 1 noname 0.0028 6 C4 2.3854 -3.3566 -2.7610 C.2 1 noname 0.0077 7 C5 1.3397 -4.4344 -0.8351 C.2 1 noname -0.0265 8 C6 1.8532 -3.2531 -1.4379 C.2 1 noname -0.0101 9 N2 1.8991 -2.0110 -0.9069 N.3 1 noname 0.0131 10 C7 1.6533 -1.2035 0.1747 C.2 1 noname 0.0633 11 N3 2.2091 -0.0256 -0.2394 N.2 1 noname -0.2456 12 C8 1.0788 -1.3090 1.5096 C.2 1 noname 0.0130 13 C9 2.2735 1.1067 0.5209 C.2 1 noname 0.0174 14 C10 0.5046 -2.4019 2.2536 C.2 1 noname 0.0827 15 C11 1.1188 -0.1056 2.2612 C.2 1 noname 0.0031 16 C12 1.6810 1.0786 1.7972 C.2 1 noname -0.0294 17 N4 0.0088 -2.2462 3.5408 N.2 1 noname -0.2172 18 N5 0.4514 -3.6464 1.7178 N.2 1 noname -0.2386 19 C13 1.4841 2.2785 2.6212 C.3 1 noname 0.0251 20 C14 -0.5143 -3.2756 4.2511 C.2 1 noname 0.0964 21 C15 -0.0665 -4.7092 2.3948 C.2 1 noname 0.0686 22 N6 0.2285 2.9800 2.2651 N.3 1 noname -0.2964 23 N7 -0.5427 -4.5037 3.6534 N.2 1 noname -0.2274 24 N8 -0.9857 -3.0954 5.4925 N.3 1 noname -0.0771 25 C16 -0.1097 -6.0354 1.7857 C.3 1 noname 0.0696 26 C17 -0.1096 4.0174 3.2945 C.3 1 noname 0.0112 27 C18 0.1144 3.3776 0.8277 C.3 1 noname 0.0112 28 C19 -0.7133 5.3800 2.7431 C.3 1 noname 0.0081 29 C20 0.5989 4.8390 0.5396 C.3 1 noname 0.0081 30 N9 -0.1719 5.7999 1.4021 N.3 1 noname -0.3141 31 H1 -0.1659 -7.1199 -3.5321 H 1 noname 0.0535 32 H2 0.5388 -6.1470 -4.8456 H 1 noname 0.0535 33 H3 0.7334 -7.9163 -4.8456 H 1 noname 0.0535 34 H4 0.9176 -6.5955 -0.9927 H 1 noname 0.0667 35 H5 2.8039 -2.5041 -3.2960 H 1 noname 0.0857 36 H6 0.9386 -4.3623 0.1758 H 1 noname 0.0641 37 H7 2.2868 -1.4332 -1.6391 H 1 noname 0.1358 38 H8 2.7743 1.9913 0.1275 H 1 noname 0.0843 39 H9 0.6886 -0.0897 3.2626 H 1 noname 0.0635 40 H10 1.3628 1.9272 3.6459 H 1 noname 0.0481 41 H11 2.2997 2.9567 2.3706 H 1 noname 0.0481 42 H12 -0.3456 -3.0274 6.2708 H 1 noname 0.1273 43 H13 -1.9810 -3.0274 5.6498 H 1 noname 0.1273 44 H14 -0.1344 -6.7939 2.5681 H 1 noname 0.0312 45 H15 -1.0029 -6.1222 1.1672 H 1 noname 0.0312 46 H16 0.7761 -6.1801 1.1672 H 1 noname 0.0312 47 H17 -0.8922 3.5527 3.8942 H 1 noname 0.0443 48 H18 0.8499 4.2654 3.7482 H 1 noname 0.0443 49 H19 0.7934 2.7110 0.2959 H 1 noname 0.0443 50 H20 -0.9538 3.3526 0.6122 H 1 noname 0.0443 51 H21 -1.7754 5.2062 2.5702 H 1 noname 0.0441 52 H22 -0.3941 6.1654 3.4282 H 1 noname 0.0441 53 H23 1.6375 4.9094 0.8627 H 1 noname 0.0441 54 H24 0.3312 5.0758 -0.4902 H 1 noname 0.0441 55 H25 -0.3286 6.7427 1.0754 H 1 noname 0.1223 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 30 1 34 3 31 1 35 3 32 1 36 3 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 13 38 1 42 15 39 1 43 19 40 1 44 19 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1