@MOLECULE 50400348 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 6.9507 1.6190 5.4285 O.2 1 noname -0.2747 2 C1 6.3407 1.7810 4.3495 C.2 1 noname 0.0382 3 N1 7.0134 1.7656 3.1907 N.3 1 noname -0.1344 4 N2 5.0141 1.9700 4.3516 N.3 1 noname -0.0587 5 C2 6.3595 1.9392 2.0340 C.2 1 noname -0.0038 6 C3 4.2216 1.3943 5.3659 C.3 1 noname 0.0011 7 C4 6.8764 1.3114 0.8610 C.2 1 noname -0.0224 8 C5 5.1771 2.7448 2.0349 C.2 1 noname -0.0224 9 C6 2.7540 1.7610 5.1363 C.3 1 noname -0.0521 10 C7 6.1647 1.4964 -0.3723 C.2 1 noname -0.0124 11 C8 4.4870 2.9128 0.7963 C.2 1 noname -0.0124 12 C9 4.9666 2.2817 -0.4152 C.2 1 noname -0.0186 13 C10 4.2526 2.4633 -1.6538 C.2 1 noname 0.0677 14 N3 3.0940 3.1763 -1.6647 N.2 1 noname -0.2423 15 N4 4.6978 2.0212 -2.8675 N.2 1 noname -0.2624 16 C11 2.4049 3.5755 -2.7631 C.2 1 noname 0.0483 17 C12 4.0669 2.3131 -4.0447 C.2 1 noname 0.0234 18 N5 1.3844 4.4724 -2.5132 N.3 1 noname -0.0904 19 C13 2.9097 3.1647 -4.0198 C.2 1 noname -0.0084 20 C14 4.6702 1.8118 -5.3166 C.3 1 noname 0.0529 21 C15 0.0190 4.0342 -2.3523 C.3 1 noname 0.0281 22 C16 1.7613 5.8530 -2.2723 C.3 1 noname 0.0281 23 C17 2.3813 3.7296 -5.3109 C.3 1 noname 0.0346 24 C18 4.5174 2.9093 -6.4046 C.3 1 noname 0.0105 25 C19 -0.7190 4.7312 -1.1664 C.3 1 noname 0.0599 26 C20 1.2787 6.2927 -0.8480 C.3 1 noname 0.0599 27 N6 3.0794 3.2752 -6.5514 N.3 1 noname -0.0862 28 O2 0.1901 5.5093 -0.3102 O.3 1 noname -0.3786 29 C21 2.9511 4.2091 -7.5037 C.2 1 noname 0.0587 30 N7 2.9298 3.8510 -8.7948 N.2 1 noname -0.2462 31 C22 2.8400 5.5494 -7.1523 C.2 1 noname 0.0207 32 C23 2.8015 4.7850 -9.7471 C.2 1 noname 0.0265 33 N8 2.7117 6.4833 -8.1046 N.2 1 noname -0.2398 34 C24 2.6905 6.1252 -9.3957 C.2 1 noname -0.0046 35 H1 8.0133 1.6231 3.1891 H 1 noname 0.1384 36 H2 4.6221 2.5311 3.6089 H 1 noname 0.1323 37 H3 4.3267 0.3170 5.2376 H 1 noname 0.0430 38 H4 4.5493 1.8674 6.2915 H 1 noname 0.0430 39 H5 7.7847 0.7105 0.9055 H 1 noname 0.0639 40 H6 4.8142 3.2150 2.9488 H 1 noname 0.0639 41 H7 2.2559 1.8855 6.0978 H 1 noname 0.0243 42 H8 2.6961 2.6929 4.5738 H 1 noname 0.0243 43 H9 2.2645 0.9660 4.5738 H 1 noname 0.0243 44 H10 6.5383 1.0353 -1.2865 H 1 noname 0.0630 45 H11 3.5871 3.5275 0.7755 H 1 noname 0.0630 46 H12 5.7353 1.6870 -5.1216 H 1 noname 0.0345 47 H13 4.0685 0.9566 -5.6243 H 1 noname 0.0345 48 H14 -0.4763 4.3448 -3.2722 H 1 noname 0.0459 49 H15 0.1005 2.9750 -2.1081 H 1 noname 0.0459 50 H16 2.8512 5.8599 -2.2762 H 1 noname 0.0459 51 H17 1.2100 6.4360 -3.0101 H 1 noname 0.0459 52 H18 1.3625 3.3524 -5.4000 H 1 noname 0.0487 53 H19 2.5621 4.8031 -5.2563 H 1 noname 0.0487 54 H20 5.0197 3.8045 -6.0380 H 1 noname 0.0439 55 H21 4.8144 2.4689 -7.3564 H 1 noname 0.0439 56 H22 -1.3979 5.4668 -1.5978 H 1 noname 0.0580 57 H23 -1.1076 3.9432 -0.5215 H 1 noname 0.0580 58 H24 2.1023 6.1097 -0.1579 H 1 noname 0.0580 59 H25 0.8609 7.2948 -0.9444 H 1 noname 0.0580 60 H26 2.8538 5.8737 -6.1118 H 1 noname 0.0873 61 H27 2.7878 4.4607 -10.7877 H 1 noname 0.0856 62 H28 2.5849 6.9091 -10.1457 H 1 noname 0.0855 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 27 1 30 25 28 1 31 26 28 1 32 27 29 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 3 35 1 40 4 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 20 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 31 60 1 65 32 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1