@MOLECULE 174524 88 93 1 SMALL USER_CHARGES @ATOM 1 O1 5.2485 3.3616 -0.9602 O.3 1 noname -0.3783 2 C1 4.2046 3.7191 -0.0116 C.3 1 noname 0.0625 3 C2 4.7745 2.7823 -2.2117 C.3 1 noname 0.0600 4 C3 3.3518 2.4673 0.3663 C.3 1 noname 0.0380 5 C4 3.7480 1.6281 -2.0024 C.3 1 noname 0.0299 6 N1 3.6149 1.3605 -0.5828 N.3 1 noname -0.0528 7 C5 3.6210 2.2500 1.8739 C.3 1 noname -0.0468 8 C6 3.8089 0.0580 -0.2100 C.2 1 noname 0.0954 9 N2 4.8927 -0.6583 -0.6190 N.2 1 noname -0.2300 10 N3 2.9156 -0.5335 0.6188 N.2 1 noname -0.2366 11 C7 5.1088 -1.9274 -0.1845 C.2 1 noname 0.0514 12 C8 3.0604 -1.7900 1.1002 C.2 1 noname 0.0567 13 N4 6.1875 -2.6407 -0.6218 N.2 1 noname -0.2041 14 C9 4.2170 -2.5351 0.7271 C.2 1 noname -0.0114 15 N5 2.0827 -2.2431 1.9338 N.3 1 noname -0.0852 16 C10 6.4627 -3.9246 -0.1919 C.2 1 noname 0.0301 17 C11 4.4873 -3.8342 1.2267 C.2 1 noname -0.0134 18 C12 2.1807 -2.2783 3.4089 C.3 1 noname 0.0365 19 C13 0.8714 -2.6493 1.2467 C.3 1 noname 0.0284 20 C14 7.6080 -4.6212 -0.6777 C.2 1 noname -0.0390 21 C15 5.6167 -4.5298 0.7776 C.2 1 noname -0.0099 22 C16 0.8160 -1.8909 4.0630 C.3 1 noname 0.0625 23 C17 3.2532 -1.3912 4.0810 C.3 1 noname -0.0469 24 C18 -0.3523 -1.9317 1.8915 C.3 1 noname 0.0599 25 C19 8.7470 -3.8159 -0.9093 C.2 1 noname -0.0145 26 C20 7.6965 -6.0484 -0.9113 C.2 1 noname -0.0223 27 O2 -0.0178 -1.1859 3.0990 O.3 1 noname -0.3783 28 C21 9.9375 -4.4267 -1.3378 C.2 1 noname -0.0099 29 C22 8.8861 -6.6791 -1.3632 C.2 1 noname -0.0197 30 C23 10.0143 -5.8367 -1.5699 C.2 1 noname 0.0182 31 C24 11.0119 -3.4972 -1.5818 C.3 1 noname 0.0234 32 O3 11.1771 -6.3771 -1.9923 O.3 1 noname -0.2743 33 N6 10.9768 -3.4446 -3.0476 N.3 1 noname -0.3098 34 C25 11.9588 -6.7555 -0.8689 C.3 1 noname 0.0423 35 C26 11.9004 -2.5466 -3.6674 C.3 1 noname 0.0071 36 C27 11.2426 -2.3716 -5.0590 C.3 1 noname -0.0377 37 C28 13.2669 -3.2549 -3.5875 C.3 1 noname -0.0377 38 C29 11.6477 -1.0658 -5.7389 C.3 1 noname -0.0518 39 C30 14.4002 -2.2961 -3.9277 C.3 1 noname -0.0518 40 C31 12.7148 -1.4528 -6.7710 C.3 1 noname -0.0532 41 C32 14.7062 -2.2977 -5.4388 C.3 1 noname -0.0532 42 C33 14.1064 -1.1371 -6.2760 C.3 1 noname -0.0533 43 H1 4.7314 4.0455 0.8852 H 1 noname 0.0582 44 H2 3.5567 4.4137 -0.5462 H 1 noname 0.0582 45 H3 4.2484 3.5955 -2.7116 H 1 noname 0.0580 46 H4 5.6626 2.3455 -2.6686 H 1 noname 0.0580 47 H5 2.2724 2.5235 0.2254 H 1 noname 0.0493 48 H6 2.7698 1.9832 -2.3265 H 1 noname 0.0459 49 H7 4.1685 0.7197 -2.4337 H 1 noname 0.0459 50 H8 3.6589 1.1815 2.0859 H 1 noname 0.0247 51 H9 4.5731 2.7077 2.1426 H 1 noname 0.0247 52 H10 2.8208 2.7077 2.4555 H 1 noname 0.0247 53 H11 3.8257 -4.2991 1.9576 H 1 noname 0.0632 54 H12 2.4900 -3.3168 3.5270 H 1 noname 0.0492 55 H13 0.9775 -2.2830 0.2255 H 1 noname 0.0459 56 H14 0.7730 -3.7184 1.4347 H 1 noname 0.0459 57 H15 5.8327 -5.5217 1.1744 H 1 noname 0.0645 58 H16 0.2804 -2.8127 4.2899 H 1 noname 0.0582 59 H17 1.0177 -1.1689 4.8543 H 1 noname 0.0582 60 H18 3.1610 -1.4674 5.1644 H 1 noname 0.0247 61 H19 4.2447 -1.7260 3.7763 H 1 noname 0.0247 62 H20 3.1102 -0.3544 3.7763 H 1 noname 0.0247 63 H21 -0.6902 -1.1741 1.1844 H 1 noname 0.0580 64 H22 -1.0394 -2.7078 2.2284 H 1 noname 0.0580 65 H23 8.7076 -2.7370 -0.7592 H 1 noname 0.0634 66 H24 6.8246 -6.6792 -0.7384 H 1 noname 0.0630 67 H25 8.9309 -7.7534 -1.5420 H 1 noname 0.0650 68 H26 10.7237 -2.5237 -1.1851 H 1 noname 0.0479 69 H27 11.9472 -3.9592 -1.2659 H 1 noname 0.0479 70 H28 10.3450 -4.0016 -3.6051 H 1 noname 0.1228 71 H29 12.0024 -7.8428 -0.8062 H 1 noname 0.0535 72 H30 12.9676 -6.3571 -0.9774 H 1 noname 0.0535 73 H31 11.5066 -6.3571 0.0393 H 1 noname 0.0535 74 H32 12.0465 -1.5742 -3.1972 H 1 noname 0.0464 75 H33 11.6372 -3.1695 -5.6881 H 1 noname 0.0282 76 H34 10.1694 -2.2955 -4.8843 H 1 noname 0.0282 77 H35 13.4110 -3.5393 -2.5452 H 1 noname 0.0282 78 H36 13.2694 -4.0179 -4.3660 H 1 noname 0.0282 79 H37 10.7790 -0.6961 -6.2836 H 1 noname 0.0267 80 H38 12.1267 -0.4389 -4.9867 H 1 noname 0.0267 81 H39 14.0354 -1.2980 -3.6854 H 1 noname 0.0267 82 H40 15.2877 -2.6876 -3.4304 H 1 noname 0.0267 83 H41 12.6704 -2.5370 -6.8736 H 1 noname 0.0266 84 H42 12.5527 -0.8159 -7.6406 H 1 noname 0.0266 85 H43 15.7870 -2.1745 -5.5088 H 1 noname 0.0266 86 H44 14.2349 -3.2026 -5.8221 H 1 noname 0.0266 87 H45 14.7235 -1.0440 -7.1697 H 1 noname 0.0266 88 H46 13.9941 -0.2890 -5.6005 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 35 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 39 41 1 46 40 42 1 47 41 42 1 48 2 43 1 49 2 44 1 50 3 45 1 51 3 46 1 52 4 47 1 53 5 48 1 54 5 49 1 55 7 50 1 56 7 51 1 57 7 52 1 58 17 53 1 59 18 54 1 60 19 55 1 61 19 56 1 62 21 57 1 63 22 58 1 64 22 59 1 65 23 60 1 66 23 61 1 67 23 62 1 68 24 63 1 69 24 64 1 70 25 65 1 71 26 66 1 72 29 67 1 73 31 68 1 74 31 69 1 75 33 70 1 76 34 71 1 77 34 72 1 78 34 73 1 79 35 74 1 80 36 75 1 81 36 76 1 82 37 77 1 83 37 78 1 84 38 79 1 85 38 80 1 86 39 81 1 87 39 82 1 88 40 83 1 89 40 84 1 90 41 85 1 91 41 86 1 92 42 87 1 93 42 88 1 @SUBSTRUCTURE 1 noname 1