@MOLECULE 121488129 108 114 1 SMALL USER_CHARGES @ATOM 1 O1 2.9778 -0.3106 -1.5686 O.3 1 noname -0.3395 2 O2 4.5424 1.3668 -0.5284 O.3 1 noname -0.3861 3 O3 4.6580 -1.0759 -2.9379 O.3 1 noname -0.3631 4 O4 4.1723 3.2894 -3.7109 O.3 1 noname -0.2052 5 O5 4.9223 4.2188 -0.9694 O.3 1 noname -0.2023 6 O6 3.3616 -3.3028 -1.8203 O.3 1 noname -0.2024 7 O7 4.5200 4.6260 2.3435 O.3 1 noname -0.3897 8 O8 5.7987 2.3074 3.7689 O.3 1 noname -0.3880 9 O9 5.2891 4.8347 -4.9075 O.2 1 noname -0.2551 10 O10 6.3581 5.5505 -1.8750 O.2 1 noname -0.2593 11 O11 4.8253 -4.7993 -1.2390 O.2 1 noname -0.2593 12 N1 2.6685 0.7764 4.0941 N.3 1 noname -0.2969 13 C1 1.9919 0.7154 -1.8182 C.3 1 noname 0.0862 14 C2 1.1989 0.1781 -3.0628 C.3 1 noname 0.0055 15 C3 2.7784 2.0629 -2.0469 C.3 1 noname 0.0473 16 C4 3.3971 2.2393 -0.6277 C.3 1 noname 0.1054 17 C5 2.2164 1.8368 0.3435 C.3 1 noname -0.0019 18 C6 2.4809 -0.1762 -3.8880 C.3 1 noname 0.0262 19 C7 1.2523 0.9307 -0.4756 C.3 1 noname -0.0167 20 C8 3.2399 -0.9942 -2.7849 C.3 1 noname 0.1969 21 C9 3.7981 1.9750 -3.2419 C.3 1 noname 0.0762 22 C10 2.8492 1.2586 1.6395 C.3 1 noname -0.0146 23 C11 3.2787 1.0698 -4.4016 C.3 1 noname -0.0169 24 C12 0.3760 -1.1526 -2.7938 C.3 1 noname -0.0419 25 C13 3.9496 3.6166 -0.0728 C.3 1 noname 0.1232 26 C14 3.9258 2.2762 2.2488 C.3 1 noname 0.0220 27 C15 2.5862 -2.3909 -2.6061 C.3 1 noname 0.1216 28 C16 4.5568 3.4975 1.4293 C.3 1 noname 0.0897 29 C17 0.2040 1.1893 -3.7268 C.3 1 noname -0.0564 30 C18 1.1430 -2.2764 -2.0423 C.3 1 noname -0.0201 31 C19 4.9605 1.3940 3.0450 C.3 1 noname 0.0832 32 C20 1.9100 0.8000 2.7971 C.3 1 noname 0.0023 33 C21 4.1571 0.5148 4.1059 C.3 1 noname 0.0386 34 C22 5.9616 0.6095 2.1181 C.3 1 noname -0.0341 35 C23 4.2782 -1.0372 4.0770 C.3 1 noname -0.0344 36 C24 1.9354 0.4281 5.3324 C.3 1 noname 0.0012 37 C25 2.3836 -0.9509 5.9527 C.3 1 noname -0.0313 38 C26 3.5922 -1.6883 5.3084 C.3 1 noname -0.0479 39 C27 5.2711 3.6696 -4.4434 C.2 1 noname 0.1394 40 C28 5.2534 5.5186 -1.2558 C.2 1 noname 0.0977 41 C29 4.3251 -4.1861 -2.2144 C.2 1 noname 0.0977 42 C30 2.7082 -0.8890 7.4557 C.3 1 noname -0.0613 43 C31 6.4666 2.8488 -4.6828 C.3 1 noname 0.0220 44 C32 4.5547 6.7076 -0.9449 C.2 1 noname 0.0538 45 C33 4.8233 -4.3467 -3.5193 C.2 1 noname 0.0538 46 C34 4.7562 7.8563 -1.8511 C.3 1 noname -0.0341 47 C35 3.8049 6.8096 0.1639 C.2 1 noname -0.0269 48 C36 6.2408 -4.0557 -3.6469 C.3 1 noname -0.0341 49 C37 4.1406 -4.7335 -4.6235 C.2 1 noname -0.0269 50 C38 3.0709 7.9415 0.7226 C.3 1 noname -0.0462 51 C39 2.7572 -5.1611 -4.6491 C.3 1 noname -0.0462 52 H1 2.0706 2.8741 -2.2534 H 1 noname 0.0390 53 H2 1.6221 2.7084 0.6488 H 1 noname 0.0337 54 H3 2.2422 -0.7949 -4.7621 H 1 noname 0.0366 55 H4 0.2893 1.4273 -0.6494 H 1 noname 0.0300 56 H5 1.0565 -0.0007 0.0573 H 1 noname 0.0300 57 H6 4.7143 1.5006 -2.9002 H 1 noname 0.0615 58 H7 3.3301 0.3390 1.3077 H 1 noname 0.0324 59 H8 2.6449 1.6563 -5.0674 H 1 noname 0.0298 60 H9 4.1225 0.7198 -5.0077 H 1 noname 0.0298 61 H10 -0.5399 -0.9361 -2.2403 H 1 noname 0.0274 62 H11 0.0778 -1.5736 -3.7613 H 1 noname 0.0274 63 H12 3.0604 4.2308 -0.1405 H 1 noname 0.0668 64 H13 3.3505 2.8136 3.0147 H 1 noname 0.0363 65 H14 2.4893 -2.7842 -3.5990 H 1 noname 0.0667 66 H15 5.6223 3.3511 1.3035 H 1 noname 0.0633 67 H16 -0.2723 0.7183 -4.5900 H 1 noname 0.0237 68 H17 -0.5753 1.4590 -3.0112 H 1 noname 0.0237 69 H18 0.6697 2.1128 -4.0674 H 1 noname 0.0237 70 H19 0.6152 -3.2271 -2.1580 H 1 noname 0.0295 71 H20 1.1589 -2.0607 -0.9699 H 1 noname 0.0295 72 H21 1.0805 1.5087 2.8897 H 1 noname 0.0433 73 H22 1.4980 -0.1914 2.5979 H 1 noname 0.0433 74 H23 5.2170 1.7705 -1.1090 H 1 noname 0.2109 75 H24 4.5386 0.8330 5.0850 H 1 noname 0.0497 76 H25 4.7973 -1.5475 -3.7808 H 1 noname 0.2137 77 H26 5.4739 -0.1463 1.5011 H 1 noname 0.0260 78 H27 6.4956 1.2807 1.4431 H 1 noname 0.0260 79 H28 6.7197 0.1024 2.7139 H 1 noname 0.0260 80 H29 3.8235 -1.4400 3.1683 H 1 noname 0.0283 81 H30 5.3244 -1.3403 4.0962 H 1 noname 0.0283 82 H31 0.8591 0.3913 5.1406 H 1 noname 0.0433 83 H32 2.0697 1.2996 5.9855 H 1 noname 0.0433 84 H33 5.0392 5.4028 2.0088 H 1 noname 0.2105 85 H34 6.4632 1.8033 4.2833 H 1 noname 0.2109 86 H35 1.5498 -1.6448 5.8806 H 1 noname 0.0313 87 H36 3.3061 -2.7118 5.0660 H 1 noname 0.0270 88 H37 4.3070 -1.8237 6.1200 H 1 noname 0.0270 89 H38 3.0077 -1.8776 7.8037 H 1 noname 0.0234 90 H39 1.8251 -0.5626 8.0050 H 1 noname 0.0234 91 H40 3.5217 -0.1830 7.6229 H 1 noname 0.0234 92 H41 6.5927 2.6944 -5.7545 H 1 noname 0.0336 93 H42 6.3503 1.8845 -4.1881 H 1 noname 0.0336 94 H43 7.3434 3.3586 -4.2835 H 1 noname 0.0336 95 H44 4.4404 7.5843 -2.8583 H 1 noname 0.0281 96 H45 4.1654 8.7030 -1.5014 H 1 noname 0.0281 97 H46 5.8113 8.1295 -1.8625 H 1 noname 0.0281 98 H47 3.7106 6.0379 0.7520 H 1 noname 0.0577 99 H48 6.3820 -3.2416 -4.3578 H 1 noname 0.0281 100 H49 6.6405 -3.7635 -2.6758 H 1 noname 0.0281 101 H50 6.7634 -4.9435 -4.0027 H 1 noname 0.0281 102 H51 4.5921 -4.7762 -5.5219 H 1 noname 0.0577 103 H52 2.0120 7.6914 0.7876 H 1 noname 0.0273 104 H53 3.1999 8.8116 0.0788 H 1 noname 0.0273 105 H54 3.4529 8.1664 1.7183 H 1 noname 0.0273 106 H55 2.1843 -4.4994 -5.2987 H 1 noname 0.0273 107 H56 2.3468 -5.1243 -3.6400 H 1 noname 0.0273 108 H57 2.6993 -6.1816 -5.0278 H 1 noname 0.0273 @BOND 1 1 13 1 2 1 20 1 3 16 2 1 4 2 74 1 5 20 3 1 6 3 76 1 7 21 4 1 8 4 39 1 9 25 5 1 10 5 40 1 11 27 6 1 12 6 41 1 13 28 7 1 14 7 84 1 15 31 8 1 16 8 85 1 17 9 39 2 18 10 40 2 19 11 41 2 20 12 32 1 21 12 33 1 22 12 36 1 23 13 14 1 24 13 15 1 25 13 19 1 26 14 18 1 27 14 24 1 28 14 29 1 29 15 16 1 30 15 21 1 31 15 52 1 32 16 17 1 33 16 25 1 34 17 19 1 35 17 22 1 36 17 53 1 37 18 20 1 38 18 23 1 39 18 54 1 40 19 55 1 41 19 56 1 42 20 27 1 43 21 23 1 44 21 57 1 45 22 26 1 46 22 32 1 47 22 58 1 48 23 59 1 49 23 60 1 50 24 30 1 51 24 61 1 52 24 62 1 53 25 28 1 54 25 63 1 55 26 28 1 56 26 31 1 57 26 64 1 58 27 30 1 59 27 65 1 60 28 66 1 61 29 67 1 62 29 68 1 63 29 69 1 64 30 70 1 65 30 71 1 66 31 33 1 67 31 34 1 68 32 72 1 69 32 73 1 70 33 35 1 71 33 75 1 72 34 77 1 73 34 78 1 74 34 79 1 75 35 38 1 76 35 80 1 77 35 81 1 78 36 37 1 79 36 82 1 80 36 83 1 81 37 38 1 82 37 42 1 83 37 86 1 84 38 87 1 85 38 88 1 86 39 43 1 87 40 44 1 88 41 45 1 89 42 89 1 90 42 90 1 91 42 91 1 92 43 92 1 93 43 93 1 94 43 94 1 95 44 46 1 96 44 47 2 97 45 48 1 98 45 49 2 99 46 95 1 100 46 96 1 101 46 97 1 102 47 50 1 103 47 98 1 104 48 99 1 105 48 100 1 106 48 101 1 107 49 51 1 108 49 102 1 109 50 103 1 110 50 104 1 111 50 105 1 112 51 106 1 113 51 107 1 114 51 108 1 @SUBSTRUCTURE 1 noname 1