@MOLECULE 76969126 122 125 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4067 1.2881 4.7624 O.3 1 noname -0.3424 2 O2 -2.4838 -1.5344 4.0496 O.3 1 noname -0.3582 3 O3 -1.0830 3.2811 5.8060 O.3 1 noname -0.3480 4 O4 -5.2458 0.2466 -3.6479 O.3 1 noname -0.3450 5 O5 -3.6112 0.2672 6.2729 O.3 1 noname -0.3884 6 O6 -5.3098 2.7200 -1.8499 O.3 1 noname -0.3888 7 O7 0.0963 6.2403 6.1319 O.3 1 noname -0.3889 8 O8 -3.1701 0.0298 -4.7320 O.3 1 noname -0.2526 9 O9 -5.4605 0.0324 1.5723 O.2 1 noname -0.2912 10 O10 -3.0937 3.7875 2.0607 O.2 1 noname -0.2944 11 O11 3.6452 0.1624 6.3622 O.2 1 noname -0.2944 12 O12 2.2249 5.5014 -8.3190 O.2 1 noname -0.2991 13 N1 -3.2473 -0.8732 1.9047 N.3 1 noname -0.0530 14 N2 -3.0427 1.7257 2.9437 N.3 1 noname -0.0674 15 N3 -4.0224 -0.3889 -0.3109 N.3 1 noname -0.0657 16 N4 2.3332 1.9750 6.2008 N.3 1 noname -0.0674 17 N5 2.7882 4.7806 5.7378 N.3 1 noname -0.3239 18 N6 -2.1541 0.9353 -2.2299 N.2 1 noname -0.2566 19 N7 -4.6233 3.2838 3.6226 N.3 1 noname -0.0828 20 N8 2.4876 0.4460 4.4615 N.3 1 noname -0.0828 21 N9 -0.1307 0.9653 -1.2722 N.3 1 noname -0.1337 22 N10 -1.2423 2.9025 -1.6723 N.3 1 noname -0.1337 23 N11 3.5316 3.7675 -7.7541 N.3 1 noname -0.0805 24 N12 7.3758 4.6637 -4.9472 N.3 1 noname -0.3166 25 N13 12.5036 6.3834 -1.9411 N.3 1 noname -0.3304 26 C1 -1.4057 0.3287 5.2065 C.3 1 noname 0.1117 27 C2 -2.8737 0.8995 5.2331 C.3 1 noname 0.1022 28 C3 -3.6106 0.7404 3.8827 C.3 1 noname 0.0839 29 C4 1.4263 2.7447 5.4437 C.3 1 noname 0.0840 30 C5 -3.4870 -0.7445 3.3629 C.3 1 noname 0.1337 31 C6 -0.0297 2.2672 5.7341 C.3 1 noname 0.1752 32 C7 1.4535 4.2207 5.9440 C.3 1 noname 0.0536 33 C8 -4.9500 0.3725 -1.1889 C.3 1 noname 0.0696 34 C9 -1.2319 -0.8633 4.2411 C.3 1 noname 0.0779 35 C10 -4.3055 1.7547 -1.5435 C.3 1 noname 0.0998 36 C11 0.3871 5.1502 5.2696 C.3 1 noname 0.0943 37 C12 -5.1878 -0.5377 -2.4478 C.3 1 noname 0.0764 38 C13 -3.3357 1.6413 -2.7425 C.3 1 noname 0.1315 39 C14 -0.9319 4.4038 4.9138 C.3 1 noname 0.0775 40 C15 -4.0192 0.9406 -3.9751 C.3 1 noname 0.1885 41 C16 -4.3701 -0.3637 1.1070 C.2 1 noname -0.0310 42 C17 -6.4810 -1.3727 -2.3692 C.3 1 noname -0.0369 43 C18 -3.5750 2.9524 2.8566 C.2 1 noname -0.0420 44 C19 2.8413 0.8447 5.6909 C.2 1 noname -0.0420 45 C20 -1.1846 1.5950 -1.7294 C.2 1 noname -0.1413 46 C21 -2.0598 0.5939 -5.3173 C.2 1 noname 0.0032 47 C22 -2.1885 1.4854 -6.4445 C.2 1 noname -0.0240 48 C23 -0.7730 0.2880 -4.7614 C.2 1 noname -0.0240 49 C24 -1.0301 2.1341 -6.9628 C.2 1 noname -0.0384 50 C25 0.3938 0.9429 -5.2674 C.2 1 noname -0.0384 51 C26 0.2399 1.8604 -6.3504 C.2 1 noname -0.0531 52 C27 1.3422 2.5023 -6.8219 C.2 1 noname -0.0210 53 C28 1.2290 3.7175 -7.3506 C.2 1 noname 0.0260 54 C29 2.3313 4.3593 -7.8221 C.2 1 noname 0.0146 55 C30 4.6971 4.5501 -7.6223 C.3 1 noname 0.0042 56 C31 5.4202 4.1739 -6.3275 C.3 1 noname -0.0275 57 C32 6.6849 5.0231 -6.1844 C.3 1 noname -0.0036 58 C33 8.5843 5.4751 -4.8105 C.3 1 noname -0.0048 59 C34 9.3074 5.0989 -3.5157 C.3 1 noname -0.0395 60 C35 10.5720 5.9481 -3.3726 C.3 1 noname -0.0397 61 C36 11.2952 5.5720 -2.0778 C.3 1 noname -0.0076 62 H1 -1.1287 -0.0491 6.1945 H 1 noname 0.0656 63 H2 -2.8983 1.9508 5.4880 H 1 noname 0.0646 64 H3 -4.6679 0.9940 4.0121 H 1 noname 0.0539 65 H4 1.6427 2.7242 4.3756 H 1 noname 0.0540 66 H5 -4.4230 -1.2627 3.6039 H 1 noname 0.0799 67 H6 0.0680 1.8448 6.7379 H 1 noname 0.0939 68 H7 1.2473 4.2126 7.0143 H 1 noname 0.0508 69 H8 -5.9069 0.6090 -0.6968 H 1 noname 0.0524 70 H9 -0.8625 -0.5025 3.2812 H 1 noname 0.0595 71 H10 -0.4940 -1.5346 4.6804 H 1 noname 0.0595 72 H11 -3.7648 2.1498 -0.6760 H 1 noname 0.0642 73 H12 0.7813 5.5484 4.3346 H 1 noname 0.0641 74 H13 -4.3802 -1.2694 -2.5638 H 1 noname 0.0618 75 H14 -3.0002 2.6390 -3.0422 H 1 noname 0.0634 76 H15 -1.7770 5.0812 5.0359 H 1 noname 0.0595 77 H16 -0.8370 4.0172 3.8991 H 1 noname 0.0595 78 H17 -4.3735 1.7267 -4.6487 H 1 noname 0.0951 79 H18 -2.4403 -1.2511 1.5215 H 1 noname 0.1351 80 H19 -2.2839 1.4858 2.3891 H 1 noname 0.1329 81 H20 -3.2488 -0.8639 -0.6525 H 1 noname 0.1329 82 H21 2.5892 2.2636 7.0908 H 1 noname 0.1329 83 H22 -3.1775 0.4424 7.1341 H 1 noname 0.2106 84 H23 -6.4663 -1.9811 -1.4650 H 1 noname 0.0257 85 H24 -7.3430 -0.7060 -2.3445 H 1 noname 0.0257 86 H25 -6.5483 -2.0214 -3.2426 H 1 noname 0.0257 87 H26 2.8061 5.7484 6.0658 H 1 noname 0.1188 88 H27 3.0188 4.7540 4.7425 H 1 noname 0.1188 89 H28 -5.8985 2.8362 -1.0751 H 1 noname 0.2106 90 H29 0.9155 6.7513 6.3001 H 1 noname 0.2106 91 H30 -4.9968 2.6357 4.2402 H 1 noname 0.1285 92 H31 -5.0086 4.1717 3.5596 H 1 noname 0.1285 93 H32 1.8638 0.9756 3.9406 H 1 noname 0.1285 94 H33 2.8555 -0.3721 4.0924 H 1 noname 0.1285 95 H34 -3.1019 1.6502 -6.8673 H 1 noname 0.0650 96 H35 -0.6903 -0.3944 -4.0078 H 1 noname 0.0650 97 H36 -0.4303 3.2446 -1.2667 H 1 noname 0.1267 98 H37 -2.0074 3.1694 -1.1391 H 1 noname 0.1267 99 H38 -0.2488 0.0097 -1.3896 H 1 noname 0.1267 100 H39 -0.0192 1.1639 -0.3293 H 1 noname 0.1267 101 H40 -1.1014 2.7780 -7.7506 H 1 noname 0.0629 102 H41 1.3126 0.7590 -4.8646 H 1 noname 0.0629 103 H42 2.2290 2.0651 -6.7716 H 1 noname 0.0630 104 H43 0.3422 4.1547 -7.4009 H 1 noname 0.0674 105 H44 3.5987 2.8007 -7.7956 H 1 noname 0.1313 106 H45 4.4249 5.6052 -7.5931 H 1 noname 0.0433 107 H46 5.3551 4.3680 -8.4720 H 1 noname 0.0433 108 H47 4.7622 4.3560 -5.4778 H 1 noname 0.0292 109 H48 5.6924 3.1189 -6.3567 H 1 noname 0.0292 110 H49 6.4127 6.0782 -6.1552 H 1 noname 0.0428 111 H50 7.3428 4.8410 -7.0341 H 1 noname 0.0428 112 H51 8.3121 6.5302 -4.7813 H 1 noname 0.0427 113 H52 9.2422 5.2930 -5.6602 H 1 noname 0.0427 114 H53 8.6494 5.2810 -2.6660 H 1 noname 0.0280 115 H54 9.5796 4.0439 -3.5449 H 1 noname 0.0280 116 H55 6.7589 4.8344 -4.1505 H 1 noname 0.1222 117 H56 10.2999 7.0032 -3.3434 H 1 noname 0.0280 118 H57 11.2300 5.7660 -4.2223 H 1 noname 0.0280 119 H58 10.6372 5.7541 -1.2281 H 1 noname 0.0425 120 H59 11.5674 4.5169 -2.1070 H 1 noname 0.0425 121 H60 12.9866 6.1321 -1.0762 H 1 noname 0.1184 122 H61 12.2484 7.3726 -1.9137 H 1 noname 0.1184 @BOND 1 26 1 1 2 31 1 1 3 2 30 1 4 2 34 1 5 3 31 1 6 3 39 1 7 4 37 1 8 4 40 1 9 27 5 1 10 5 83 1 11 35 6 1 12 6 89 1 13 36 7 1 14 7 90 1 15 40 8 1 16 8 46 1 17 9 41 2 18 10 43 2 19 11 44 2 20 12 54 2 21 30 13 1 22 13 41 1 23 13 79 1 24 28 14 1 25 14 43 1 26 14 80 1 27 33 15 1 28 15 41 1 29 15 81 1 30 29 16 1 31 16 44 1 32 16 82 1 33 32 17 1 34 17 87 1 35 17 88 1 36 38 18 1 37 18 45 2 38 19 43 1 39 19 91 1 40 19 92 1 41 20 44 1 42 20 93 1 43 20 94 1 44 21 45 1 45 21 99 1 46 21 100 1 47 22 45 1 48 22 97 1 49 22 98 1 50 23 54 1 51 23 55 1 52 23 105 1 53 24 57 1 54 24 58 1 55 24 116 1 56 25 61 1 57 25 121 1 58 25 122 1 59 26 27 1 60 26 34 1 61 26 62 1 62 27 28 1 63 27 63 1 64 28 30 1 65 28 64 1 66 29 31 1 67 29 32 1 68 29 65 1 69 30 66 1 70 31 67 1 71 32 36 1 72 32 68 1 73 33 35 1 74 33 37 1 75 33 69 1 76 34 70 1 77 34 71 1 78 35 38 1 79 35 72 1 80 36 39 1 81 36 73 1 82 37 42 1 83 37 74 1 84 38 40 1 85 38 75 1 86 39 76 1 87 39 77 1 88 40 78 1 89 42 84 1 90 42 85 1 91 42 86 1 92 46 47 2 93 46 48 1 94 47 49 1 95 47 95 1 96 48 50 2 97 48 96 1 98 49 51 2 99 49 101 1 100 50 51 1 101 50 102 1 102 51 52 1 103 52 53 2 104 52 103 1 105 53 54 1 106 53 104 1 107 55 56 1 108 55 106 1 109 55 107 1 110 56 57 1 111 56 108 1 112 56 109 1 113 57 110 1 114 57 111 1 115 58 59 1 116 58 112 1 117 58 113 1 118 59 60 1 119 59 114 1 120 59 115 1 121 60 61 1 122 60 117 1 123 60 118 1 124 61 119 1 125 61 120 1 @SUBSTRUCTURE 1 noname 1