@MOLECULE 121225231 114 119 1 SMALL USER_CHARGES @ATOM 1 Se1 9.1698 -0.9417 1.3798 Se 1 noname -0.1113 2 O1 4.8751 -5.6537 3.4043 O.3 1 noname -0.3489 3 O2 3.9917 -9.3898 4.5400 O.3 1 noname -0.3486 4 O3 4.5731 -3.9542 4.9457 O.3 1 noname -0.3525 5 O4 2.4073 -10.5881 5.6632 O.3 1 noname -0.3525 6 O5 0.7073 -10.6249 0.4355 O.3 1 noname -0.3428 7 O6 1.5519 -8.1978 -2.3016 O.3 1 noname -0.2730 8 O7 -0.9744 -12.2388 0.6955 O.3 1 noname -0.3525 9 O8 8.1994 0.0546 -1.5363 O.3 1 noname -0.2057 10 O9 6.1879 -0.7368 -0.9038 O.2 1 noname -0.2495 11 C1 4.7025 -7.2995 1.5809 C.3 1 noname -0.0025 12 C2 3.7416 -8.2389 2.3460 C.3 1 noname 0.0090 13 C3 5.5657 -6.7394 2.7332 C.3 1 noname 0.0670 14 C4 4.6919 -8.8989 3.3785 C.3 1 noname 0.0698 15 C5 5.7921 -7.8983 3.7322 C.3 1 noname 0.0009 16 C6 4.0363 -6.2230 0.6866 C.3 1 noname -0.0291 17 C7 3.1120 -9.1764 1.4457 C.2 1 noname -0.0718 18 C8 5.5140 -4.9804 4.5041 C.3 1 noname 0.1577 19 C9 2.9499 -10.3247 4.3572 C.3 1 noname 0.1577 20 C10 5.0487 -5.4389 0.0501 C.2 1 noname -0.0882 21 C11 2.1502 -8.8094 0.6029 C.2 1 noname -0.0650 22 C12 6.9783 -4.5129 4.1822 C.3 1 noname -0.0015 23 C13 3.3045 -11.5584 3.4529 C.3 1 noname -0.0015 24 C14 7.2489 -3.1396 4.8159 C.3 1 noname -0.0463 25 C15 2.5862 -12.8596 3.9200 C.3 1 noname -0.0463 26 C16 1.5339 -9.7090 -0.3196 C.3 1 noname 0.1027 27 C17 5.1051 -4.1270 0.2618 C.2 1 noname -0.0883 28 C18 6.1507 -2.0849 4.4911 C.3 1 noname -0.0293 29 C19 2.7605 -13.0765 5.4593 C.3 1 noname -0.0293 30 C20 4.7103 -2.6543 4.3214 C.3 1 noname 0.0498 31 C21 2.8203 -11.7932 6.3500 C.3 1 noname 0.0498 32 C22 6.1175 -3.3429 -0.3747 C.3 1 noname -0.0335 33 C23 0.7448 -8.7961 -1.2682 C.3 1 noname 0.0833 34 C24 -0.1344 -11.5577 -0.2860 C.3 1 noname 0.1582 35 C25 6.9783 -2.6600 0.6900 C.3 1 noname -0.0279 36 C26 0.6553 -12.4835 -1.2808 C.3 1 noname -0.0015 37 C27 8.0615 -1.8211 0.0090 C.3 1 noname 0.0957 38 C28 0.1266 -13.9341 -1.2256 C.3 1 noname -0.0463 39 C29 -0.0078 -14.4878 0.2216 C.3 1 noname -0.0293 40 C30 -0.4282 -13.4406 1.2954 C.3 1 noname 0.0498 41 C31 0.7613 -7.5745 -3.2311 C.2 1 noname -0.0006 42 C32 7.4339 -0.8071 -0.8334 C.2 1 noname 0.1460 43 C33 0.2756 -6.2357 -2.9977 C.2 1 noname -0.0308 44 C34 0.4577 -8.2703 -4.4565 C.2 1 noname -0.0308 45 C35 9.9865 -2.2613 2.4761 C.2 1 noname -0.0281 46 C36 -0.5582 -5.6086 -3.9709 C.2 1 noname -0.0523 47 C37 -0.3713 -7.6442 -5.4351 C.2 1 noname -0.0523 48 C38 -0.8693 -6.3269 -5.1699 C.2 1 noname -0.0727 49 C39 10.8207 -1.8785 3.5200 C.2 1 noname -0.0384 50 C40 9.7498 -3.6095 2.2342 C.2 1 noname -0.0384 51 C41 7.7200 1.3606 -1.8210 C.3 1 noname 0.0453 52 C42 11.4181 -2.8439 4.3220 C.2 1 noname -0.0549 53 C43 10.3473 -4.5748 3.0362 C.2 1 noname -0.0549 54 C44 11.1814 -4.1920 4.0801 C.2 1 noname -0.0595 55 H1 5.3190 -7.9338 0.9273 H 1 noname 0.0339 56 H2 2.9597 -7.6814 2.8876 H 1 noname 0.0376 57 H3 6.5278 -6.4422 2.3267 H 1 noname 0.0608 58 H4 5.2817 -9.7012 2.9470 H 1 noname 0.0611 59 H5 5.6407 -7.5363 4.7491 H 1 noname 0.0320 60 H6 6.7641 -8.3787 3.6205 H 1 noname 0.0320 61 H7 3.4230 -6.7095 -0.0719 H 1 noname 0.0313 62 H8 3.4093 -5.5771 1.3013 H 1 noname 0.0313 63 H9 3.4053 -10.1219 1.4560 H 1 noname 0.0577 64 H10 5.5780 -5.6721 5.3419 H 1 noname 0.0921 65 H11 2.1487 -9.8213 3.8581 H 1 noname 0.0921 66 H12 5.7075 -5.8725 -0.5482 H 1 noname 0.0572 67 H13 1.8469 -7.8671 0.6159 H 1 noname 0.0600 68 H14 7.1094 -4.4468 3.1021 H 1 noname 0.0318 69 H15 7.7069 -5.2496 4.5204 H 1 noname 0.0318 70 H16 3.0304 -11.3427 2.4202 H 1 noname 0.0318 71 H17 4.3749 -11.7326 3.5634 H 1 noname 0.0318 72 H18 7.3388 -3.2495 5.8966 H 1 noname 0.0269 73 H19 8.2238 -2.7699 4.4980 H 1 noname 0.0269 74 H20 1.5249 -12.7947 3.6801 H 1 noname 0.0269 75 H21 2.9532 -13.7229 3.3651 H 1 noname 0.0269 76 H22 2.3092 -10.2522 -0.8712 H 1 noname 0.0674 77 H23 4.4462 -3.6934 0.8601 H 1 noname 0.0572 78 H24 6.1482 -1.3139 5.2615 H 1 noname 0.0290 79 H25 6.3927 -1.6025 3.5441 H 1 noname 0.0290 80 H26 1.9734 -13.7361 5.8247 H 1 noname 0.0290 81 H27 3.7088 -13.5870 5.6276 H 1 noname 0.0290 82 H28 3.9920 -1.9624 4.7612 H 1 noname 0.0567 83 H29 4.5463 -2.7943 3.2530 H 1 noname 0.0567 84 H30 2.2016 -11.9367 7.2359 H 1 noname 0.0567 85 H31 3.8687 -11.6517 6.6122 H 1 noname 0.0567 86 H32 5.6489 -2.5859 -1.0036 H 1 noname 0.0310 87 H33 6.7444 -3.9888 -0.9894 H 1 noname 0.0310 88 H34 -0.0683 -9.3613 -1.7237 H 1 noname 0.0602 89 H35 0.2428 -8.0162 -0.6955 H 1 noname 0.0602 90 H36 -0.8447 -10.9912 -0.8918 H 1 noname 0.0922 91 H37 6.3513 -2.0142 1.3047 H 1 noname 0.0286 92 H38 7.4468 -3.4170 1.3189 H 1 noname 0.0286 93 H39 0.5528 -12.0978 -2.2952 H 1 noname 0.0318 94 H40 1.6929 -12.5049 -0.9477 H 1 noname 0.0318 95 H41 8.6884 -2.4669 -0.6058 H 1 noname 0.0528 96 H42 -0.8400 -13.9879 -1.7264 H 1 noname 0.0269 97 H43 0.7730 -14.5863 -1.8129 H 1 noname 0.0269 98 H44 -0.7133 -15.3187 0.2287 H 1 noname 0.0290 99 H45 0.9590 -14.8738 0.5447 H 1 noname 0.0290 100 H46 -1.1680 -13.8819 1.9633 H 1 noname 0.0567 101 H47 0.4786 -13.1472 1.8244 H 1 noname 0.0567 102 H48 0.5270 -5.7407 -2.1421 H 1 noname 0.0650 103 H49 0.8330 -9.2040 -4.6231 H 1 noname 0.0650 104 H50 -0.9246 -4.6693 -3.8161 H 1 noname 0.0623 105 H51 -0.6043 -8.1240 -6.3046 H 1 noname 0.0623 106 H52 -1.4703 -5.8826 -5.8640 H 1 noname 0.0622 107 H53 10.9943 -0.8892 3.6975 H 1 noname 0.0634 108 H54 9.1377 -3.8904 1.4681 H 1 noname 0.0634 109 H55 8.4704 1.9064 -2.3928 H 1 noname 0.0536 110 H56 6.8001 1.2914 -2.4018 H 1 noname 0.0536 111 H57 7.5214 1.8863 -0.8871 H 1 noname 0.0536 112 H58 12.0302 -2.5630 5.0880 H 1 noname 0.0623 113 H59 10.1736 -5.5641 2.8586 H 1 noname 0.0623 114 H60 11.6199 -4.9004 4.6686 H 1 noname 0.0622 @BOND 1 1 37 1 2 1 45 1 3 13 2 1 4 2 18 1 5 14 3 1 6 3 19 1 7 4 18 1 8 4 30 1 9 5 19 1 10 5 31 1 11 26 6 1 12 6 34 1 13 7 33 1 14 7 41 1 15 8 34 1 16 8 40 1 17 9 42 1 18 9 51 1 19 10 42 2 20 11 12 1 21 11 13 1 22 11 16 1 23 11 55 1 24 12 14 1 25 12 17 1 26 12 56 1 27 13 15 1 28 13 57 1 29 14 15 1 30 14 58 1 31 15 59 1 32 15 60 1 33 16 20 1 34 16 61 1 35 16 62 1 36 17 21 2 37 17 63 1 38 18 22 1 39 18 64 1 40 19 23 1 41 19 65 1 42 20 27 2 43 20 66 1 44 21 26 1 45 21 67 1 46 22 24 1 47 22 68 1 48 22 69 1 49 23 25 1 50 23 70 1 51 23 71 1 52 24 28 1 53 24 72 1 54 24 73 1 55 25 29 1 56 25 74 1 57 25 75 1 58 26 33 1 59 26 76 1 60 27 32 1 61 27 77 1 62 28 30 1 63 28 78 1 64 28 79 1 65 29 31 1 66 29 80 1 67 29 81 1 68 30 82 1 69 30 83 1 70 31 84 1 71 31 85 1 72 32 35 1 73 32 86 1 74 32 87 1 75 33 88 1 76 33 89 1 77 34 36 1 78 34 90 1 79 35 37 1 80 35 91 1 81 35 92 1 82 36 38 1 83 36 93 1 84 36 94 1 85 37 42 1 86 37 95 1 87 38 39 1 88 38 96 1 89 38 97 1 90 39 40 1 91 39 98 1 92 39 99 1 93 40 100 1 94 40 101 1 95 41 43 2 96 41 44 1 97 43 46 1 98 43 102 1 99 44 47 2 100 44 103 1 101 45 49 2 102 45 50 1 103 46 48 2 104 46 104 1 105 47 48 1 106 47 105 1 107 48 106 1 108 49 52 1 109 49 107 1 110 50 53 2 111 50 108 1 112 51 109 1 113 51 110 1 114 51 111 1 115 52 54 2 116 52 112 1 117 53 54 1 118 53 113 1 119 54 114 1 @SUBSTRUCTURE 1 noname 1