@MOLECULE 50314317 82 89 1 SMALL USER_CHARGES @ATOM 1 O1 3.3182 -6.8544 -5.9673 O.2 1 noname -0.2814 2 C1 2.5296 -6.4622 -6.8543 C.2 1 noname 0.1034 3 C2 2.6946 -6.1040 -8.2422 C.2 1 noname 0.0282 4 C3 1.1288 -6.2006 -6.8758 C.2 1 noname 0.0581 5 C4 1.4808 -5.9470 -8.9143 C.2 1 noname 0.0458 6 C5 3.9081 -5.9379 -8.9110 C.2 1 noname 0.0207 7 O2 0.4857 -6.1831 -8.0571 O.3 1 noname -0.1846 8 C6 0.5264 -5.9449 -5.7194 C.2 1 noname 0.0299 9 C7 1.3595 -5.6143 -10.2884 C.2 1 noname -0.0014 10 C8 3.8161 -5.6184 -10.3121 C.2 1 noname -0.0134 11 C9 -0.7992 -5.6893 -5.4634 C.2 1 noname -0.0168 12 C10 2.5734 -5.4471 -10.9854 C.2 1 noname -0.0026 13 N1 4.8629 -5.4889 -11.1519 N.3 1 noname -0.1269 14 C11 -1.3110 -5.3670 -4.2177 C.2 1 noname -0.0337 15 C12 -1.8950 -5.8289 -6.3231 C.2 1 noname -0.0980 16 C13 6.0314 -6.1937 -10.8562 C.2 1 noname 0.1208 17 C14 -0.7374 -4.9583 -2.9710 C.2 1 noname -0.0062 18 C15 -2.6934 -5.5343 -4.3322 C.2 1 noname 0.0770 19 N2 -3.0332 -5.7434 -5.6114 N.3 1 noname -0.0242 20 O3 6.0090 -6.9764 -9.8819 O.2 1 noname -0.2543 21 N3 7.2240 -6.0835 -11.5754 N.3 1 noname -0.1180 22 N4 0.5710 -4.5258 -2.8765 N.3 1 noname -0.1279 23 C16 -1.6035 -4.9239 -1.8301 C.2 1 noname -0.0626 24 N5 -3.4798 -5.4905 -3.2190 N.2 1 noname -0.2869 25 C17 -4.3441 -5.8536 -6.1187 C.3 1 noname -0.0597 26 C18 8.2917 -6.8204 -11.1574 C.2 1 noname 0.0128 27 C19 1.4681 -5.0425 -1.8556 C.3 1 noname 0.0038 28 C20 1.0123 -3.4650 -3.7759 C.3 1 noname 0.0038 29 C21 -2.9806 -5.2236 -1.9705 C.2 1 noname -0.0081 30 C22 9.4508 -6.6742 -11.9692 C.2 1 noname 0.0221 31 C23 8.3804 -7.7084 -10.0199 C.2 1 noname -0.0159 32 C24 1.8648 -3.8684 -0.9139 C.3 1 noname -0.0288 33 C25 2.1054 -2.5152 -3.2248 C.3 1 noname -0.0288 34 N6 10.5487 -7.3898 -11.6002 N.2 1 noname -0.2473 35 C26 9.5263 -8.4484 -9.6446 C.2 1 noname -0.0194 36 C27 2.3831 -2.6093 -1.6813 C.3 1 noname 0.0354 37 C28 10.6256 -8.2310 -10.5199 C.2 1 noname -0.0041 38 C29 1.9355 -1.3085 -0.9671 C.2 1 noname 0.0466 39 O4 1.2175 -1.2756 0.0555 O.2 1 noname -0.2935 40 N7 2.4711 -0.1048 -1.6565 N.3 1 noname -0.0615 41 C30 1.7880 1.2033 -1.6831 C.3 1 noname 0.0410 42 C31 3.9140 0.1207 -1.9116 C.3 1 noname 0.0410 43 C32 2.2941 2.0686 -0.4687 C.3 1 noname 0.0628 44 C33 2.3613 1.6780 -3.0414 C.3 1 noname -0.0332 45 C34 4.5232 0.9067 -0.6963 C.3 1 noname 0.0628 46 C35 3.7469 0.9769 -3.1883 C.3 1 noname -0.0332 47 O5 3.7625 2.1339 -0.4319 O.3 1 noname -0.3780 48 H1 4.8538 -6.0490 -8.3805 H 1 noname 0.0648 49 H2 1.2088 -5.9449 -4.8695 H 1 noname 0.0658 50 H3 0.3933 -5.4945 -10.7784 H 1 noname 0.0651 51 H4 2.5512 -5.1859 -12.0434 H 1 noname 0.0640 52 H5 4.7759 -4.8930 -11.9627 H 1 noname 0.1385 53 H6 -1.8659 -5.9835 -7.4017 H 1 noname 0.0798 54 H7 7.3125 -5.4825 -12.3823 H 1 noname 0.1385 55 H8 -1.2109 -4.6674 -0.8461 H 1 noname 0.0655 56 H9 -5.0504 -5.9130 -5.2905 H 1 noname 0.0436 57 H10 -4.5723 -4.9797 -6.7288 H 1 noname 0.0436 58 H11 -4.4232 -6.7534 -6.7288 H 1 noname 0.0436 59 H12 0.8823 -5.7578 -1.2783 H 1 noname 0.0435 60 H13 2.3630 -5.3713 -2.3839 H 1 noname 0.0435 61 H14 1.4584 -3.9973 -4.6160 H 1 noname 0.0435 62 H15 0.1205 -2.8570 -3.9276 H 1 noname 0.0435 63 H16 -3.6573 -5.2488 -1.1164 H 1 noname 0.0840 64 H17 9.4964 -6.0323 -12.8489 H 1 noname 0.0856 65 H18 7.5019 -7.8314 -9.3865 H 1 noname 0.0640 66 H19 0.9447 -3.5607 -0.4171 H 1 noname 0.0287 67 H20 2.7075 -4.2302 -0.3249 H 1 noname 0.0287 68 H21 3.0285 -2.8330 -3.7097 H 1 noname 0.0287 69 H22 1.7194 -1.5099 -3.3934 H 1 noname 0.0287 70 H23 9.5586 -9.1106 -8.7794 H 1 noname 0.0639 71 H24 3.4654 -2.7276 -1.6274 H 1 noname 0.0398 72 H25 11.5772 -8.7359 -10.3539 H 1 noname 0.0839 73 H26 0.7006 1.1837 -1.6106 H 1 noname 0.0496 74 H27 4.5391 -0.7641 -2.0325 H 1 noname 0.0496 75 H28 1.9681 3.0950 -0.6371 H 1 noname 0.0583 76 H29 2.0097 1.5497 0.4467 H 1 noname 0.0583 77 H30 1.7099 1.2897 -3.8243 H 1 noname 0.0284 78 H31 2.5402 2.7504 -2.9634 H 1 noname 0.0284 79 H32 4.3932 0.2913 0.1940 H 1 noname 0.0583 80 H33 5.5187 1.2431 -0.9857 H 1 noname 0.0583 81 H34 4.5146 1.7504 -3.1667 H 1 noname 0.0284 82 H35 3.6854 0.2935 -4.0353 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 36 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 40 42 1 48 41 43 1 49 41 44 1 50 42 45 1 51 42 46 1 52 43 47 1 53 44 46 1 54 45 47 1 55 6 48 1 56 8 49 1 57 9 50 1 58 12 51 1 59 13 52 1 60 15 53 1 61 21 54 1 62 23 55 1 63 25 56 1 64 25 57 1 65 25 58 1 66 27 59 1 67 27 60 1 68 28 61 1 69 28 62 1 70 29 63 1 71 30 64 1 72 31 65 1 73 32 66 1 74 32 67 1 75 33 68 1 76 33 69 1 77 35 70 1 78 36 71 1 79 37 72 1 80 41 73 1 81 42 74 1 82 43 75 1 83 43 76 1 84 44 77 1 85 44 78 1 86 45 79 1 87 45 80 1 88 46 81 1 89 46 82 1 @SUBSTRUCTURE 1 noname 1