@MOLECULE 50365513 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2912 4.3188 1.7777 O.2 1 noname -0.2838 2 C1 -1.0343 3.1298 2.0654 C.2 1 noname 0.0471 3 N1 -1.1622 2.4994 3.3484 N.3 1 noname -0.0664 4 C2 -0.5458 2.1002 1.1760 C.2 1 noname 0.0615 5 C3 -1.4291 3.6301 4.2172 C.3 1 noname 0.0159 6 N2 -0.7989 0.7893 1.2566 N.2 1 noname -0.1833 7 C4 0.2822 2.4018 0.1074 C.2 1 noname -0.0286 8 C5 -1.7565 3.0839 5.6095 C.3 1 noname 0.0114 9 C6 -0.1492 0.2380 0.2322 C.2 1 noname -0.0290 10 N3 0.4932 1.2194 -0.4555 N.3 1 noname -0.0635 11 N4 -2.4191 4.0572 6.4650 N.3 1 noname -0.2974 12 C7 -0.0404 -1.1068 -0.1811 C.2 1 noname 0.0820 13 C8 1.2418 1.0151 -1.5576 C.2 1 noname -0.0685 14 C9 -2.2992 3.6143 7.8814 C.3 1 noname 0.0219 15 C10 -3.7483 4.4898 5.9318 C.3 1 noname 0.0219 16 N5 0.7082 -1.2800 -1.3022 N.2 1 noname -0.2069 17 N6 -0.5199 -2.1928 0.4738 N.3 1 noname -0.0765 18 C11 1.3627 -0.3162 -2.0267 C.2 1 noname 0.0302 19 C12 -3.5641 3.9603 8.7665 C.3 1 noname 0.0595 20 C13 -4.9475 3.7745 6.6322 C.3 1 noname 0.0595 21 C14 -1.8854 -2.6356 0.2814 C.3 1 noname 0.0282 22 C15 0.4422 -2.9476 1.2391 C.3 1 noname 0.0282 23 C16 2.1382 -0.7114 -3.1811 C.2 1 noname 0.0011 24 O2 -4.8638 3.8335 8.0893 O.3 1 noname -0.3786 25 C17 -1.9975 -4.1950 0.2345 C.3 1 noname 0.0599 26 C18 0.5096 -4.3874 0.6499 C.3 1 noname 0.0599 27 C19 2.2302 -2.0759 -3.6200 C.2 1 noname 0.0184 28 C20 2.8741 0.2475 -3.9607 C.2 1 noname -0.0246 29 O3 -0.7250 -4.8901 0.0405 O.3 1 noname -0.3786 30 C21 2.9896 -2.4401 -4.7474 C.2 1 noname -0.0506 31 C22 1.6983 -3.2844 -3.1676 C.2 1 noname 0.0325 32 C23 3.6449 -0.1165 -5.1010 C.2 1 noname -0.0402 33 N7 2.8989 -3.7596 -4.9314 N.3 1 noname -0.0151 34 C24 3.7018 -1.4760 -5.4992 C.2 1 noname -0.0261 35 N8 2.1373 -4.2498 -3.9968 N.2 1 noname -0.2941 36 H1 -1.0849 1.5192 3.5789 H 1 noname 0.1314 37 H2 -0.4957 4.1889 4.2852 H 1 noname 0.0446 38 H3 -2.3249 4.1111 3.8245 H 1 noname 0.0446 39 H4 0.6815 3.3619 -0.2196 H 1 noname 0.0820 40 H5 -2.4852 2.2847 5.4736 H 1 noname 0.0444 41 H6 -0.8058 2.8768 6.1008 H 1 noname 0.0444 42 H7 1.7180 1.8699 -2.0377 H 1 noname 0.0819 43 H8 -2.2361 2.5275 7.8266 H 1 noname 0.0454 44 H9 -1.4638 4.1893 8.2809 H 1 noname 0.0454 45 H10 -3.8247 5.5487 6.1786 H 1 noname 0.0454 46 H11 -3.7559 4.1712 4.8895 H 1 noname 0.0454 47 H12 -3.6073 3.2164 9.5621 H 1 noname 0.0579 48 H13 -3.4977 5.0197 9.0140 H 1 noname 0.0579 49 H14 -5.8496 4.3326 6.3816 H 1 noname 0.0579 50 H15 -4.8783 2.7137 6.3913 H 1 noname 0.0579 51 H16 -2.4164 -2.2934 1.1696 H 1 noname 0.0459 52 H17 -2.1651 -2.2554 -0.7011 H 1 noname 0.0459 53 H18 1.4030 -2.4622 1.0679 H 1 noname 0.0459 54 H19 0.0349 -3.0093 2.2482 H 1 noname 0.0459 55 H20 -2.3355 -4.5193 1.2188 H 1 noname 0.0580 56 H21 -2.5804 -4.4455 -0.6518 H 1 noname 0.0580 57 H22 1.2194 -4.3522 -0.1766 H 1 noname 0.0580 58 H23 0.6845 -5.0593 1.4902 H 1 noname 0.0580 59 H24 2.8464 1.2988 -3.6741 H 1 noname 0.0629 60 H25 1.0475 -3.4472 -2.3085 H 1 noname 0.0863 61 H26 4.1882 0.6411 -5.6658 H 1 noname 0.0623 62 H27 3.3372 -4.3015 -5.6623 H 1 noname 0.1754 63 H28 4.2845 -1.7754 -6.3704 H 1 noname 0.0643 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 1 11 9 12 1 12 9 10 1 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 2 19 14 19 1 20 15 20 1 21 16 18 1 22 17 21 1 23 17 22 1 24 18 23 1 25 19 24 1 26 20 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 23 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 27 31 1 35 28 32 2 36 30 33 1 37 30 34 2 38 31 35 2 39 32 34 1 40 33 35 1 41 3 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 13 42 1 48 14 43 1 49 14 44 1 50 15 45 1 51 15 46 1 52 19 47 1 53 19 48 1 54 20 49 1 55 20 50 1 56 21 51 1 57 21 52 1 58 22 53 1 59 22 54 1 60 25 55 1 61 25 56 1 62 26 57 1 63 26 58 1 64 28 59 1 65 31 60 1 66 32 61 1 67 33 62 1 68 34 63 1 @SUBSTRUCTURE 1 noname 1