@MOLECULE 50315069 91 97 1 SMALL USER_CHARGES @ATOM 1 O1 14.8199 11.4363 -0.7275 O.2 1 noname -0.2544 2 C1 13.7571 10.7898 -0.8496 C.2 1 noname 0.1202 3 N1 13.7100 9.4681 -1.3915 N.3 1 noname -0.1234 4 N2 12.4925 11.3046 -0.4622 N.3 1 noname -0.1232 5 C2 14.4601 9.0915 -2.4659 C.2 1 noname -0.0027 6 C3 12.1771 12.6201 -0.3877 C.2 1 noname -0.0049 7 C4 14.2467 9.6927 -3.7459 C.2 1 noname -0.0217 8 C5 15.4938 8.1220 -2.2273 C.2 1 noname -0.0217 9 C6 11.8041 13.0927 0.9178 C.2 1 noname -0.0197 10 C7 12.1574 13.4449 -1.5574 C.2 1 noname -0.0197 11 C8 15.1427 9.3544 -4.8045 C.2 1 noname -0.0112 12 C9 16.3802 7.7969 -3.2950 C.2 1 noname -0.0112 13 C10 11.3413 14.4234 1.0411 C.2 1 noname -0.0094 14 C11 11.6736 14.7681 -1.4470 C.2 1 noname -0.0094 15 C12 16.2140 8.4307 -4.5844 C.2 1 noname -0.0179 16 C13 11.2433 15.1992 -0.1674 C.2 1 noname -0.0108 17 C14 17.1113 8.1056 -5.6781 C.2 1 noname 0.0825 18 C15 10.5924 16.5046 -0.2672 C.2 1 noname 0.0145 19 N3 18.0548 7.1195 -5.6206 N.2 1 noname -0.2149 20 N4 16.9774 8.7665 -6.8752 N.2 1 noname -0.2363 21 O2 10.9394 17.3662 -1.1038 O.2 1 noname -0.2950 22 N5 9.5117 16.7254 0.6792 N.3 1 noname -0.0662 23 C16 18.8306 6.7988 -6.7117 C.2 1 noname 0.0996 24 C17 17.7251 8.4736 -7.9680 C.2 1 noname 0.0720 25 C18 9.0634 18.1199 0.6226 C.3 1 noname 0.0190 26 C19 8.3556 15.7929 0.8171 C.3 1 noname 0.0190 27 N6 18.6420 7.4959 -7.8476 N.2 1 noname -0.2227 28 N7 19.6459 5.7123 -6.8653 N.3 1 noname -0.0502 29 C20 17.4854 9.1346 -9.2652 C.3 1 noname 0.0868 30 C21 8.9714 18.4118 2.1423 C.3 1 noname 0.0118 31 C22 8.0403 15.9626 2.3431 C.3 1 noname 0.0118 32 C23 19.1281 4.3786 -6.7936 C.3 1 noname 0.0412 33 C24 20.8962 5.7163 -7.5911 C.3 1 noname 0.0412 34 C25 16.3964 8.3318 -10.0508 C.3 1 noname -0.0195 35 C26 18.8118 9.3765 -10.0681 C.3 1 noname -0.0195 36 N8 8.2051 17.3627 2.9032 N.3 1 noname -0.2983 37 C27 20.0858 3.5048 -5.9007 C.3 1 noname 0.0628 38 C28 19.2413 4.0411 -8.3049 C.3 1 noname -0.0332 39 C29 21.9765 4.9346 -6.7539 C.3 1 noname 0.0628 40 C30 20.4166 4.9211 -8.8325 C.3 1 noname -0.0332 41 C31 16.2280 8.9311 -11.4773 C.3 1 noname 0.0474 42 C32 18.4851 9.8809 -11.5024 C.3 1 noname 0.0474 43 C33 8.7146 17.2833 4.2713 C.3 1 noname 0.0041 44 O3 21.4771 3.6065 -6.3675 O.3 1 noname -0.3780 45 O4 17.5108 9.0217 -12.1591 O.3 1 noname -0.3812 46 C34 8.5429 18.6393 4.9589 C.3 1 noname -0.0498 47 C35 10.1982 16.9106 4.2421 C.3 1 noname -0.0498 48 H1 13.1119 8.7590 -0.9921 H 1 noname 0.1385 49 H2 11.7440 10.6731 -0.2155 H 1 noname 0.1385 50 H3 13.4244 10.3891 -3.9101 H 1 noname 0.0639 51 H4 15.6035 7.6422 -1.2547 H 1 noname 0.0639 52 H5 11.8711 12.4536 1.7982 H 1 noname 0.0639 53 H6 12.5063 13.0703 -2.5197 H 1 noname 0.0639 54 H7 15.0079 9.8045 -5.7880 H 1 noname 0.0630 55 H8 17.1764 7.0716 -3.1273 H 1 noname 0.0630 56 H9 11.0740 14.8300 2.0165 H 1 noname 0.0631 57 H10 11.6339 15.4288 -2.3130 H 1 noname 0.0631 58 H11 9.8628 18.7160 0.1824 H 1 noname 0.0449 59 H12 8.0654 18.1382 0.1846 H 1 noname 0.0449 60 H13 7.5285 16.1927 0.2304 H 1 noname 0.0449 61 H14 8.7154 14.7807 0.6326 H 1 noname 0.0449 62 H15 17.0983 10.1258 -9.0290 H 1 noname 0.0386 63 H16 9.9893 18.3647 2.5291 H 1 noname 0.0444 64 H17 8.3904 19.3281 2.2473 H 1 noname 0.0444 65 H18 6.9790 15.7418 2.4575 H 1 noname 0.0444 66 H19 8.7817 15.3637 2.8720 H 1 noname 0.0444 67 H20 18.1309 4.3017 -6.3605 H 1 noname 0.0496 68 H21 21.3035 6.7070 -7.7927 H 1 noname 0.0496 69 H22 16.7827 7.3209 -10.1807 H 1 noname 0.0297 70 H23 15.4514 8.4917 -9.5317 H 1 noname 0.0297 71 H24 19.3393 10.1885 -9.5675 H 1 noname 0.0297 72 H25 19.2915 8.4046 -10.1840 H 1 noname 0.0297 73 H26 20.0875 3.9345 -4.8990 H 1 noname 0.0583 74 H27 19.8108 2.4600 -6.0451 H 1 noname 0.0583 75 H28 19.5440 2.9973 -8.3881 H 1 noname 0.0284 76 H29 18.3264 4.3834 -8.7887 H 1 noname 0.0284 77 H30 22.8270 4.7423 -7.4080 H 1 noname 0.0583 78 H31 22.1205 5.4711 -5.8160 H 1 noname 0.0583 79 H32 20.0062 5.6358 -9.5459 H 1 noname 0.0284 80 H33 21.2255 4.2550 -9.1326 H 1 noname 0.0284 81 H34 15.6405 8.2254 -12.0647 H 1 noname 0.0566 82 H35 15.8896 9.9611 -11.3650 H 1 noname 0.0566 83 H36 17.9926 10.8485 -11.4061 H 1 noname 0.0566 84 H37 19.3934 9.7885 -12.0979 H 1 noname 0.0566 85 H38 8.1349 16.5157 4.7839 H 1 noname 0.0461 86 H39 8.5601 18.5031 6.0402 H 1 noname 0.0246 87 H40 9.3560 19.3022 4.6631 H 1 noname 0.0246 88 H41 7.5902 19.0786 4.6631 H 1 noname 0.0246 89 H42 10.5695 16.8173 5.2627 H 1 noname 0.0246 90 H43 10.3242 15.9613 3.7215 H 1 noname 0.0246 91 H44 10.7579 17.6876 3.7215 H 1 noname 0.0246 @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 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 33 40 1 44 34 41 1 45 35 42 1 46 36 43 1 47 37 44 1 48 38 40 1 49 39 44 1 50 41 45 1 51 42 45 1 52 43 46 1 53 43 47 1 54 3 48 1 55 4 49 1 56 7 50 1 57 8 51 1 58 9 52 1 59 10 53 1 60 11 54 1 61 12 55 1 62 13 56 1 63 14 57 1 64 25 58 1 65 25 59 1 66 26 60 1 67 26 61 1 68 29 62 1 69 30 63 1 70 30 64 1 71 31 65 1 72 31 66 1 73 32 67 1 74 33 68 1 75 34 69 1 76 34 70 1 77 35 71 1 78 35 72 1 79 37 73 1 80 37 74 1 81 38 75 1 82 38 76 1 83 39 77 1 84 39 78 1 85 40 79 1 86 40 80 1 87 41 81 1 88 41 82 1 89 42 83 1 90 42 84 1 91 43 85 1 92 46 86 1 93 46 87 1 94 46 88 1 95 47 89 1 96 47 90 1 97 47 91 1 @SUBSTRUCTURE 1 noname 1