@MOLECULE 21061 90 94 1 SMALL USER_CHARGES @ATOM 1 O1 7.5888 3.4859 -2.0036 O.2 1 noname -0.2567 2 C1 8.1151 3.0923 -0.9403 C.2 1 noname 0.1067 3 O2 8.9348 1.9268 -0.8273 O.3 1 noname -0.2022 4 C2 7.9738 3.7579 0.3391 C.2 1 noname 0.0669 5 C3 10.2476 2.3748 -0.4558 C.3 1 noname 0.1011 6 C4 6.6831 3.9592 0.5522 C.2 1 noname -0.0799 7 C5 9.2367 4.0965 1.0550 C.3 1 noname 0.0695 8 C6 10.2964 2.8994 1.0586 C.3 1 noname 0.0354 9 C7 11.2607 1.4323 -1.1449 C.3 1 noname 0.0741 10 N1 5.8606 4.5177 1.3655 N.3 1 noname -0.1511 11 C8 9.1083 4.6788 2.4951 C.2 1 noname 0.1807 12 C9 9.9989 1.9263 2.1919 C.2 1 noname 0.0030 13 C10 11.6948 3.5738 1.2492 C.3 1 noname -0.0521 14 O3 11.0881 1.4997 -2.5528 O.3 1 noname -0.3818 15 C11 6.1310 5.2622 2.5744 C.3 1 noname 0.0154 16 C12 4.6062 4.3801 0.6939 C.3 1 noname 0.0154 17 O4 9.3350 5.8672 2.8097 O.2 1 noname -0.2689 18 C13 8.6611 3.5759 3.4753 C.2 1 noname 0.1418 19 C14 9.1553 2.2158 3.2492 C.2 1 noname 0.0646 20 C15 10.7280 0.6459 2.3077 C.3 1 noname 0.0903 21 C16 12.0188 0.6338 -3.1857 C.3 1 noname 0.0357 22 C17 4.8522 5.8696 3.1754 C.3 1 noname 0.0114 23 C18 3.9307 5.7610 0.7754 C.3 1 noname 0.0114 24 O5 7.9006 3.8344 4.4331 O.2 1 noname -0.2743 25 C19 8.6953 1.2266 4.2858 C.3 1 noname -0.0041 26 O6 11.7335 0.2608 1.3998 O.3 1 noname -0.2023 27 C20 9.8155 -0.5343 2.6962 C.3 1 noname -0.0136 28 N2 3.8680 6.3388 2.1566 N.3 1 noname -0.3006 29 C21 9.2104 -0.2476 4.1017 C.3 1 noname 0.0033 30 C22 7.1562 1.1158 4.4684 C.3 1 noname -0.0431 31 C23 12.9877 0.0266 1.8411 C.2 1 noname 0.1405 32 C24 3.9075 7.7981 2.0766 C.3 1 noname -0.0005 33 C25 7.9698 -1.1806 4.2107 C.3 1 noname 0.0602 34 C26 10.2938 -0.5230 5.1854 C.3 1 noname -0.0565 35 C27 6.7580 -0.3476 4.6227 C.3 1 noname -0.0258 36 O7 13.8801 -0.3151 1.0354 O.2 1 noname -0.2548 37 C28 13.3017 0.1726 3.2595 C.3 1 noname 0.0221 38 C29 3.5526 8.3934 3.4406 C.3 1 noname -0.0276 39 O8 8.0479 -2.2897 5.1104 O.3 1 noname -0.3924 40 C30 3.5940 9.9205 3.3569 C.3 1 noname -0.0012 41 N3 3.2548 10.4894 4.6603 N.3 1 noname -0.3092 42 C31 3.2944 11.9486 4.5804 C.3 1 noname -0.0136 43 C32 4.2191 10.0297 5.6585 C.3 1 noname -0.0136 44 H1 10.5184 3.3100 -0.9460 H 1 noname 0.0643 45 H2 6.0762 3.4962 -0.2259 H 1 noname 0.0756 46 H3 9.5271 4.9316 0.4175 H 1 noname 0.0450 47 H4 12.2639 1.8162 -0.9596 H 1 noname 0.0594 48 H5 11.0109 0.4066 -0.8735 H 1 noname 0.0594 49 H6 11.9068 3.6761 2.3135 H 1 noname 0.0241 50 H7 12.4627 2.9561 0.7835 H 1 noname 0.0241 51 H8 11.6894 4.5593 0.7835 H 1 noname 0.0241 52 H9 6.5053 4.5245 3.2842 H 1 noname 0.0447 53 H10 6.7679 6.0896 2.2615 H 1 noname 0.0447 54 H11 4.8386 4.1660 -0.3493 H 1 noname 0.0447 55 H12 4.0214 3.6702 1.2788 H 1 noname 0.0447 56 H13 11.4631 0.9753 3.0420 H 1 noname 0.0658 57 H14 12.5923 0.1003 -2.4277 H 1 noname 0.0529 58 H15 11.4830 -0.0833 -3.8076 H 1 noname 0.0529 59 H16 12.6954 1.2199 -3.8076 H 1 noname 0.0529 60 H17 4.3497 5.0626 3.7087 H 1 noname 0.0444 61 H18 5.1604 6.7676 3.7108 H 1 noname 0.0444 62 H19 4.5637 6.4438 0.2087 H 1 noname 0.0444 63 H20 2.8920 5.6099 0.4815 H 1 noname 0.0444 64 H21 9.1599 1.7173 5.1411 H 1 noname 0.0360 65 H22 8.9891 -0.5414 1.9855 H 1 noname 0.0303 66 H23 10.4571 -1.4100 2.7948 H 1 noname 0.0303 67 H24 6.9108 1.6022 5.4125 H 1 noname 0.0274 68 H25 6.6989 1.4626 3.5417 H 1 noname 0.0274 69 H26 4.9441 8.0590 1.8636 H 1 noname 0.0431 70 H27 3.1196 8.0819 1.3789 H 1 noname 0.0431 71 H28 7.8850 -1.7016 3.2570 H 1 noname 0.0606 72 H29 9.8534 -0.4110 6.1761 H 1 noname 0.0237 73 H30 10.6739 -1.5380 5.0694 H 1 noname 0.0237 74 H31 11.1125 0.1871 5.0694 H 1 noname 0.0237 75 H32 6.5856 -0.5267 5.6839 H 1 noname 0.0293 76 H33 5.9659 -0.5461 3.9007 H 1 noname 0.0293 77 H34 13.4020 -0.8136 3.7127 H 1 noname 0.0336 78 H35 14.2377 0.7202 3.3699 H 1 noname 0.0336 79 H36 12.4998 0.7202 3.7546 H 1 noname 0.0336 80 H37 2.5181 8.1173 3.6448 H 1 noname 0.0292 81 H38 4.3426 8.0945 4.1296 H 1 noname 0.0292 82 H39 8.0254 -1.9699 6.0153 H 1 noname 0.2104 83 H40 4.6262 10.2113 3.1619 H 1 noname 0.0430 84 H41 2.8017 10.2341 2.6772 H 1 noname 0.0430 85 H42 3.3057 12.3675 5.5866 H 1 noname 0.0394 86 H43 4.1931 12.2591 4.0474 H 1 noname 0.0394 87 H44 2.4138 12.3073 4.0474 H 1 noname 0.0394 88 H45 3.8254 10.2174 6.6574 H 1 noname 0.0394 89 H46 4.3924 8.9611 5.5311 H 1 noname 0.0394 90 H47 5.1584 10.5678 5.5311 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 32 38 1 42 33 39 1 43 33 35 1 44 38 40 1 45 40 41 1 46 41 42 1 47 41 43 1 48 5 44 1 49 6 45 1 50 7 46 1 51 9 47 1 52 9 48 1 53 13 49 1 54 13 50 1 55 13 51 1 56 15 52 1 57 15 53 1 58 16 54 1 59 16 55 1 60 20 56 1 61 21 57 1 62 21 58 1 63 21 59 1 64 22 60 1 65 22 61 1 66 23 62 1 67 23 63 1 68 25 64 1 69 27 65 1 70 27 66 1 71 30 67 1 72 30 68 1 73 32 69 1 74 32 70 1 75 33 71 1 76 34 72 1 77 34 73 1 78 34 74 1 79 35 75 1 80 35 76 1 81 37 77 1 82 37 78 1 83 37 79 1 84 38 80 1 85 38 81 1 86 39 82 1 87 40 83 1 88 40 84 1 89 42 85 1 90 42 86 1 91 42 87 1 92 43 88 1 93 43 89 1 94 43 90 1 @SUBSTRUCTURE 1 noname 1