@MOLECULE 50400347 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 6.9528 1.6211 5.4281 O.2 1 noname -0.2747 2 C1 6.3424 1.7827 4.3493 C.2 1 noname 0.0382 3 N1 7.0146 1.7671 3.1902 N.3 1 noname -0.1344 4 N2 5.0157 1.9715 4.3519 N.3 1 noname -0.0587 5 C2 6.3602 1.9403 2.0338 C.2 1 noname -0.0038 6 C3 4.2237 1.3960 5.3666 C.3 1 noname 0.0011 7 C4 6.8767 1.3123 0.8607 C.2 1 noname -0.0224 8 C5 5.1778 2.7457 2.0349 C.2 1 noname -0.0224 9 C6 2.7560 1.7624 5.1375 C.3 1 noname -0.0521 10 C7 6.1645 1.4968 -0.3723 C.2 1 noname -0.0124 11 C8 4.4871 2.9133 0.7966 C.2 1 noname -0.0124 12 C9 4.9663 2.2819 -0.4150 C.2 1 noname -0.0186 13 C10 4.2518 2.4631 -1.6534 C.2 1 noname 0.0678 14 N3 3.0931 3.1759 -1.6640 N.2 1 noname -0.2420 15 N4 4.6966 2.0207 -2.8671 N.2 1 noname -0.2621 16 C11 2.4035 3.5747 -2.7622 C.2 1 noname 0.0485 17 C12 4.0652 2.3122 -4.0442 C.2 1 noname 0.0235 18 N5 1.3830 4.4716 -2.5122 N.3 1 noname -0.0885 19 C13 2.9079 3.1636 -4.0190 C.2 1 noname -0.0082 20 C14 4.6681 1.8107 -5.3161 C.3 1 noname 0.0529 21 C15 0.0177 4.0331 -2.3506 C.3 1 noname 0.0365 22 C16 1.7598 5.8523 -2.2718 C.3 1 noname 0.0284 23 C17 2.3789 3.7281 -5.3101 C.3 1 noname 0.0346 24 C18 4.5147 2.9078 -6.4044 C.3 1 noname 0.0105 25 C19 -0.7199 4.7304 -1.1647 C.3 1 noname 0.0625 26 C20 -0.0104 2.5169 -2.1479 C.3 1 noname -0.0469 27 C21 1.2777 6.2923 -0.8474 C.3 1 noname 0.0599 28 N6 3.0766 3.2735 -6.5507 N.3 1 noname -0.0862 29 O2 0.1894 5.5089 -0.3090 O.3 1 noname -0.3783 30 C22 2.9478 4.2071 -7.5033 C.2 1 noname 0.0587 31 N7 2.9261 3.8486 -8.7942 N.2 1 noname -0.2462 32 C23 2.8366 5.5474 -7.1522 C.2 1 noname 0.0207 33 C24 2.7973 4.7823 -9.7468 C.2 1 noname 0.0265 34 N8 2.7078 6.4811 -8.1047 N.2 1 noname -0.2398 35 C25 2.6862 6.1226 -9.3957 C.2 1 noname -0.0046 36 H1 8.0145 1.6248 3.1883 H 1 noname 0.1384 37 H2 4.6234 2.5324 3.6092 H 1 noname 0.1323 38 H3 4.3289 0.3186 5.2386 H 1 noname 0.0430 39 H4 4.5517 1.8694 6.2920 H 1 noname 0.0430 40 H5 7.7852 0.7115 0.9050 H 1 noname 0.0639 41 H6 4.8151 3.2161 2.9489 H 1 noname 0.0639 42 H7 2.2582 1.8867 6.0992 H 1 noname 0.0243 43 H8 2.6977 2.6943 4.5751 H 1 noname 0.0243 44 H9 2.2665 0.9673 4.5751 H 1 noname 0.0243 45 H10 6.5379 1.0355 -1.2866 H 1 noname 0.0630 46 H11 3.5872 3.5279 0.7759 H 1 noname 0.0630 47 H12 5.7333 1.6860 -5.1215 H 1 noname 0.0345 48 H13 4.0664 0.9553 -5.6234 H 1 noname 0.0345 49 H14 -0.4433 4.3257 -3.2940 H 1 noname 0.0492 50 H15 2.8497 5.8593 -2.2761 H 1 noname 0.0459 51 H16 1.2081 6.4349 -3.0096 H 1 noname 0.0459 52 H17 1.3601 3.3507 -5.3987 H 1 noname 0.0487 53 H18 2.5596 4.8016 -5.2559 H 1 noname 0.0487 54 H19 5.0170 3.8032 -6.0383 H 1 noname 0.0439 55 H20 4.8114 2.4672 -7.3562 H 1 noname 0.0439 56 H21 -1.3991 5.4658 -1.5960 H 1 noname 0.0582 57 H22 -1.1081 3.9425 -0.5194 H 1 noname 0.0582 58 H23 -0.0146 2.2930 -1.0812 H 1 noname 0.0247 59 H24 -0.9082 2.1053 -2.6091 H 1 noname 0.0247 60 H25 0.8714 2.0722 -2.6091 H 1 noname 0.0247 61 H26 2.1016 6.1096 -0.1576 H 1 noname 0.0580 62 H27 0.8597 7.2943 -0.9440 H 1 noname 0.0580 63 H28 2.8508 5.8720 -6.1117 H 1 noname 0.0873 64 H29 2.7832 4.4577 -10.7872 H 1 noname 0.0856 65 H30 2.5802 6.9063 -10.1458 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 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 28 1 31 25 29 1 32 27 29 1 33 28 30 1 34 30 31 2 35 30 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 3 36 1 41 4 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 20 47 1 52 20 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 26 60 1 65 27 61 1 66 27 62 1 67 32 63 1 68 33 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1