@MOLECULE 76959217 117 121 1 SMALL USER_CHARGES @ATOM 1 S1 2.5663 -3.0568 0.0776 S.2 1 noname 0.1310 2 O1 8.1129 -2.8796 -4.0640 O.3 1 noname -0.3916 3 O2 3.3649 -3.9575 -2.5887 O.2 1 noname -0.2899 4 O3 6.8915 -0.9563 -0.9042 O.2 1 noname -0.2881 5 O4 3.6921 -3.4600 -7.7085 O.3 1 noname -0.3902 6 O5 0.7267 -4.6370 -3.6123 O.2 1 noname -0.2899 7 O6 3.0911 -0.7460 -8.1548 O.3 1 noname -0.3935 8 O7 6.1867 -4.9790 2.7045 O.2 1 noname -0.2898 9 O8 9.8176 -2.8613 2.2701 O.3 1 noname -0.2184 10 O9 10.5689 -4.4117 0.8194 O.2 1 noname -0.2553 11 O10 -2.5919 -1.6511 -0.6568 O.2 1 noname -0.2901 12 O11 1.6373 -4.3598 -0.0451 O.2 1 noname -0.3019 13 O12 4.4834 -7.2041 -0.4682 O.2 1 noname -0.2911 14 O13 -1.7900 1.4260 4.3066 O.3 1 noname -0.2846 15 O14 0.8092 -6.7737 -1.7277 O.2 1 noname -0.2901 16 O15 -3.6655 -5.9949 0.2590 O.2 1 noname -0.2911 17 N1 5.8361 -2.9632 -1.6403 N.3 1 noname -0.0540 18 N2 2.7694 -1.9548 -3.7809 N.3 1 noname -0.0660 19 N3 7.1699 -4.3515 0.6076 N.3 1 noname -0.0659 20 N4 -0.4793 -2.5677 -3.3800 N.3 1 noname -0.0660 21 N5 1.3672 -1.4991 2.0237 N.3 1 noname -0.0374 22 N6 3.6713 -5.9361 1.3344 N.3 1 noname -0.0671 23 N7 -2.8603 -3.3940 -2.3145 N.3 1 noname -0.0683 24 N8 -1.9418 -6.0835 -1.3777 N.3 1 noname -0.0672 25 N9 0.9388 -7.7048 0.5035 N.3 1 noname -0.0683 26 C1 5.0182 -2.1293 -2.5792 C.3 1 noname 0.0932 27 C2 5.8658 -2.0033 -3.8582 C.3 1 noname -0.0011 28 C3 6.7575 -3.2494 -3.8730 C.3 1 noname 0.0693 29 C4 6.6045 -3.8968 -2.4958 C.3 1 noname 0.0329 30 C5 3.6692 -2.8011 -2.9532 C.2 1 noname 0.0496 31 C6 6.7559 -2.1889 -0.7468 C.2 1 noname 0.0551 32 C7 1.7267 -2.6180 -4.6159 C.3 1 noname 0.0928 33 C8 2.3042 -3.5025 -5.7392 C.3 1 noname 0.0085 34 C9 7.5395 -2.9203 0.3739 C.3 1 noname 0.0973 35 C10 3.1602 -2.6455 -6.6740 C.3 1 noname 0.0817 36 C11 0.6503 -3.4094 -3.8357 C.2 1 noname 0.0496 37 C12 9.0235 -2.8599 -0.0308 C.3 1 noname 0.0577 38 C13 1.1578 -4.1329 -6.5323 C.3 1 noname -0.0580 39 C14 -0.6040 -2.4019 -1.9125 C.3 1 noname 0.0919 40 C15 0.2216 -1.1645 -1.4757 C.3 1 noname -0.0008 41 C16 2.2967 -1.5414 -7.2873 C.3 1 noname 0.0695 42 C17 0.5213 -1.0909 -0.0303 C.2 1 noname 0.0032 43 C18 4.5992 -4.8335 0.8507 C.3 1 noname 0.0950 44 C19 6.0142 -4.7392 1.4899 C.2 1 noname 0.0497 45 C20 1.4729 -1.8122 0.7191 C.2 1 noname -0.0617 46 C21 3.9038 -3.5199 1.2647 C.3 1 noname 0.0364 47 C22 -0.1837 -0.3132 0.8872 C.2 1 noname -0.0308 48 C23 9.8433 -3.4182 1.0406 C.2 1 noname 0.1358 49 C24 -2.0922 -2.3981 -1.5256 C.2 1 noname 0.0486 50 C25 0.3651 -0.6088 2.1523 C.2 1 noname -0.0608 51 C26 -1.9215 -8.4461 -0.6884 C.3 1 noname -0.0201 52 C27 -1.3046 -7.0641 -0.4638 C.3 1 noname 0.0903 53 C28 -1.2850 0.5866 0.7287 C.2 1 noname -0.0287 54 C29 -0.1492 -0.0362 3.3498 C.2 1 noname -0.0112 55 C30 -3.6947 -4.1407 -1.3442 C.3 1 noname 0.0766 56 C31 3.5544 -7.0676 0.3569 C.2 1 noname 0.0478 57 C32 -1.2646 -9.4571 0.2536 C.3 1 noname -0.0516 58 C33 -1.8102 1.1635 1.9240 C.2 1 noname -0.0221 59 C34 2.3700 -8.0971 0.2762 C.3 1 noname 0.0766 60 C35 -1.2555 0.8571 3.2052 C.2 1 noname 0.0094 61 C36 0.2328 -7.1414 -0.6813 C.2 1 noname 0.0486 62 C37 -3.1292 -5.4671 -0.7391 C.2 1 noname 0.0478 63 C38 -1.6930 -8.8771 -2.1385 C.3 1 noname -0.0605 64 C39 -1.8814 -10.8391 0.0291 C.3 1 noname -0.0650 65 H1 4.7849 -1.1379 -2.1713 H 1 noname 0.0569 66 H2 5.2117 -2.0142 -4.7301 H 1 noname 0.0314 67 H3 6.4944 -1.1159 -3.7833 H 1 noname 0.0314 68 H4 6.4331 -3.9453 -4.6474 H 1 noname 0.0614 69 H5 6.0569 -4.8342 -2.5937 H 1 noname 0.0462 70 H6 7.5859 -4.1163 -2.0753 H 1 noname 0.0462 71 H7 1.2154 -1.8132 -5.1450 H 1 noname 0.0570 72 H8 2.9195 -4.2891 -5.3023 H 1 noname 0.0348 73 H9 2.8589 -0.9890 -3.7778 H 1 noname 0.1319 74 H10 7.4657 -2.3287 1.2880 H 1 noname 0.0572 75 H11 3.9770 -2.1963 -6.1090 H 1 noname 0.0627 76 H12 8.2057 -2.4087 -4.9185 H 1 noname 0.2104 77 H13 9.1752 -3.4373 -0.9428 H 1 noname 0.0394 78 H14 9.3106 -1.8230 -0.2053 H 1 noname 0.0394 79 H15 1.5660 -4.7582 -7.3264 H 1 noname 0.0235 80 H16 0.5426 -3.3463 -6.9692 H 1 noname 0.0235 81 H17 0.5480 -4.7435 -5.8664 H 1 noname 0.0235 82 H18 7.6899 -5.0488 0.1783 H 1 noname 0.1319 83 H19 -0.2801 -3.2677 -1.3551 H 1 noname 0.0569 84 H20 -1.0973 -2.1519 -4.0013 H 1 noname 0.1319 85 H21 -0.2937 -0.2557 -1.7866 H 1 noname 0.0338 86 H22 1.1827 -1.2971 -1.9724 H 1 noname 0.0338 87 H23 1.4799 -1.9905 -7.8523 H 1 noname 0.0590 88 H24 1.8884 -0.9161 -6.4932 H 1 noname 0.0590 89 H25 4.7394 -4.8526 -0.2375 H 1 noname 0.0571 90 H26 3.4808 -3.6316 2.2631 H 1 noname 0.0372 91 H27 4.6011 -2.6831 1.3053 H 1 noname 0.0372 92 H28 4.2452 -4.1672 -7.3156 H 1 noname 0.2105 93 H29 1.9147 -1.8517 2.7426 H 1 noname 0.1529 94 H30 3.2047 -5.9106 2.1844 H 1 noname 0.1318 95 H31 -2.9917 -8.4035 -0.4864 H 1 noname 0.0321 96 H32 -1.5306 -6.8200 0.5742 H 1 noname 0.0569 97 H33 -2.8233 -3.5289 -3.2744 H 1 noname 0.1316 98 H34 -1.6737 0.8040 -0.1889 H 1 noname 0.0630 99 H35 2.5380 -0.0388 -8.5476 H 1 noname 0.2101 100 H36 0.2508 -0.2520 4.2630 H 1 noname 0.0670 101 H37 -4.6764 -4.3291 -1.7787 H 1 noname 0.0529 102 H38 -3.8587 -3.5183 -0.4646 H 1 noname 0.0529 103 H39 -1.4274 -9.1500 1.2868 H 1 noname 0.0267 104 H40 -0.1943 -9.4997 0.0516 H 1 noname 0.0267 105 H41 -1.6249 -5.8746 -2.2703 H 1 noname 0.1318 106 H42 -2.5982 1.8083 1.8626 H 1 noname 0.0650 107 H43 2.4476 -8.6684 -0.6489 H 1 noname 0.0529 108 H44 2.5625 -8.7076 1.1584 H 1 noname 0.0529 109 H45 9.9740 -3.4162 3.0627 H 1 noname 0.2213 110 H46 -2.1324 -9.8617 -2.2985 H 1 noname 0.0234 111 H47 -2.1610 -8.1569 -2.8097 H 1 noname 0.0234 112 H48 -0.6227 -8.9198 -2.3406 H 1 noname 0.0234 113 H49 0.5031 -7.8110 1.3636 H 1 noname 0.1316 114 H50 -1.4134 -11.5592 0.7002 H 1 noname 0.0230 115 H51 -2.9517 -10.7964 0.2311 H 1 noname 0.0230 116 H52 -1.7186 -11.1461 -1.0040 H 1 noname 0.0230 117 H53 -1.3046 1.1195 5.1009 H 1 noname 0.2181 @BOND 1 1 12 2 2 1 45 1 3 1 46 1 4 28 2 1 5 2 76 1 6 3 30 2 7 4 31 2 8 35 5 1 9 5 92 1 10 6 36 2 11 7 41 1 12 7 99 1 13 8 44 2 14 9 48 1 15 9 109 1 16 10 48 2 17 11 49 2 18 13 56 2 19 14 60 1 20 14 117 1 21 15 61 2 22 16 62 2 23 17 26 1 24 17 29 1 25 17 31 1 26 18 30 1 27 18 32 1 28 18 73 1 29 19 34 1 30 19 44 1 31 19 82 1 32 20 36 1 33 20 39 1 34 20 84 1 35 21 45 1 36 21 50 1 37 21 93 1 38 22 43 1 39 22 56 1 40 22 94 1 41 23 49 1 42 23 55 1 43 23 97 1 44 24 52 1 45 24 62 1 46 24 105 1 47 25 59 1 48 25 61 1 49 25 113 1 50 26 27 1 51 26 30 1 52 26 65 1 53 27 28 1 54 27 66 1 55 27 67 1 56 28 29 1 57 28 68 1 58 29 69 1 59 29 70 1 60 31 34 1 61 32 33 1 62 32 36 1 63 32 71 1 64 33 35 1 65 33 38 1 66 33 72 1 67 34 37 1 68 34 74 1 69 35 41 1 70 35 75 1 71 37 48 1 72 37 77 1 73 37 78 1 74 38 79 1 75 38 80 1 76 38 81 1 77 39 40 1 78 39 49 1 79 39 83 1 80 40 42 1 81 40 85 1 82 40 86 1 83 41 87 1 84 41 88 1 85 42 45 2 86 42 47 1 87 43 44 1 88 43 46 1 89 43 89 1 90 46 90 1 91 46 91 1 92 47 50 2 93 47 53 1 94 50 54 1 95 51 52 1 96 51 57 1 97 51 63 1 98 51 95 1 99 52 61 1 100 52 96 1 101 53 58 2 102 53 98 1 103 54 60 2 104 54 100 1 105 55 62 1 106 55 101 1 107 55 102 1 108 56 59 1 109 57 64 1 110 57 103 1 111 57 104 1 112 58 60 1 113 58 106 1 114 59 107 1 115 59 108 1 116 63 110 1 117 63 111 1 118 63 112 1 119 64 114 1 120 64 115 1 121 64 116 1 @SUBSTRUCTURE 1 noname 1