@MOLECULE 102606 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 0.1142 -4.6915 12.6878 O.2 1 noname -0.2904 2 C1 0.7055 -4.9136 11.6092 C.2 1 noname 0.0496 3 N1 1.8620 -4.2930 11.3389 N.3 1 noname -0.0639 4 C2 0.1362 -5.8491 10.6437 C.3 1 noname 0.1089 5 C3 2.5808 -4.5494 10.0512 C.3 1 noname 0.0190 6 C4 2.4600 -3.3269 12.3242 C.3 1 noname 0.0190 7 C5 -1.0954 -5.4120 10.2599 C.1 1 noname 0.0671 8 C6 3.0566 -3.2205 9.3833 C.3 1 noname 0.0164 9 C7 3.4739 -2.3150 11.7034 C.3 1 noname 0.0164 10 N2 -2.1334 -5.0436 9.9364 N.1 1 noname -0.1931 11 N3 3.1346 -2.0875 10.3032 N.3 1 noname -0.1282 12 C8 2.8088 -0.8208 9.8544 C.2 1 noname -0.0102 13 C9 3.4292 -0.1547 8.7317 C.2 1 noname -0.0314 14 C10 1.7727 -0.0873 10.5270 C.2 1 noname -0.0487 15 C11 3.0516 1.1366 8.3314 C.2 1 noname -0.0785 16 C12 4.4406 -0.5656 7.8632 C.2 1 noname -0.0339 17 C13 1.3854 1.2211 10.1451 C.2 1 noname -0.0493 18 N4 3.7625 1.5248 7.2419 N.3 1 noname -0.0598 19 C14 2.0251 1.8221 9.0577 C.2 1 noname -0.0598 20 C15 4.6104 0.4980 6.9658 C.2 1 noname -0.1171 21 C16 3.6531 2.7100 6.4913 C.2 1 noname 0.0455 22 N5 4.3641 2.8442 5.3365 N.2 1 noname -0.2407 23 C17 2.8078 3.8096 6.8821 C.2 1 noname -0.0304 24 C18 4.3173 3.9507 4.5418 C.2 1 noname 0.0819 25 C19 2.7351 4.9508 6.0620 C.2 1 noname 0.0076 26 N6 3.4869 4.9750 4.9130 N.2 1 noname -0.2704 27 N7 5.2380 4.1419 3.5766 N.3 1 noname -0.0674 28 C20 6.5969 4.1384 3.9895 C.3 1 noname 0.0144 29 C21 7.6173 4.0297 2.7950 C.3 1 noname -0.0348 30 C22 6.8393 5.2937 5.0444 C.3 1 noname -0.0348 31 C23 8.9282 4.8666 2.9737 C.3 1 noname -0.0255 32 C24 7.4035 6.5667 4.3966 C.3 1 noname -0.0255 33 C25 8.7312 6.2911 3.6159 C.3 1 noname 0.0542 34 O2 9.8412 6.5926 4.4486 O.3 1 noname -0.3930 35 H1 0.7506 -5.8191 9.7439 H 1 noname 0.0520 36 H2 -0.0359 -6.7964 11.1548 H 1 noname 0.0520 37 H3 3.4756 -5.1095 10.3227 H 1 noname 0.0449 38 H4 1.8401 -4.9943 9.3868 H 1 noname 0.0449 39 H5 1.6181 -2.7368 12.6862 H 1 noname 0.0449 40 H6 3.0287 -3.9472 13.0170 H 1 noname 0.0449 41 H7 4.0843 -3.3775 9.0555 H 1 noname 0.0448 42 H8 2.2920 -2.9340 8.6612 H 1 noname 0.0448 43 H9 3.3352 -1.3540 12.1987 H 1 noname 0.0448 44 H10 4.4564 -2.7867 11.6944 H 1 noname 0.0448 45 H11 1.2547 -0.5463 11.3691 H 1 noname 0.0639 46 H12 4.9808 -1.5122 7.8818 H 1 noname 0.0643 47 H13 0.6040 1.7592 10.6818 H 1 noname 0.0623 48 H14 1.7221 2.8301 8.7746 H 1 noname 0.0642 49 H15 5.3244 0.5239 6.1426 H 1 noname 0.0796 50 H16 2.2218 3.7779 7.8006 H 1 noname 0.0675 51 H17 2.1054 5.8043 6.3132 H 1 noname 0.0841 52 H18 4.9347 4.2768 2.6227 H 1 noname 0.1315 53 H19 6.6850 3.1769 4.4953 H 1 noname 0.0469 54 H20 7.9371 2.9879 2.7731 H 1 noname 0.0283 55 H21 7.1103 4.4624 1.9325 H 1 noname 0.0283 56 H22 5.8604 5.5725 5.4346 H 1 noname 0.0283 57 H23 7.6161 4.9410 5.7228 H 1 noname 0.0283 58 H24 9.5361 4.3054 3.6834 H 1 noname 0.0293 59 H25 9.2967 5.0475 1.9640 H 1 noname 0.0293 60 H26 6.6662 6.8762 3.6559 H 1 noname 0.0293 61 H27 7.6603 7.2320 5.2210 H 1 noname 0.0293 62 H28 8.7486 7.0077 2.7947 H 1 noname 0.0600 63 H29 9.5792 6.5214 5.3694 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 3 10 8 11 1 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 1 19 15 19 2 20 16 20 2 21 17 19 1 22 18 21 1 23 18 20 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 24 27 1 30 25 26 1 31 28 27 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 33 31 1 37 32 33 1 38 33 34 1 39 4 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 14 45 1 50 16 46 1 51 17 47 1 52 19 48 1 53 20 49 1 54 23 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 34 63 1 @SUBSTRUCTURE 1 noname 1