@MOLECULE 119025717 112 112 1 SMALL USER_CHARGES @ATOM 1 O1 8.6270 -5.5748 -2.8723 O.2 1 noname -0.2969 2 O2 -2.7022 -0.2727 2.6842 O.2 1 noname -0.2969 3 O3 -9.8422 8.7199 0.6910 O.2 1 noname -0.2969 4 O4 0.2005 2.4704 -0.6696 O.2 1 noname -0.2969 5 N1 0.0095 0.0685 -0.9181 N.3 1 noname -0.0805 6 N2 -9.8555 6.3393 0.4673 N.3 1 noname -0.0805 7 N3 7.5961 -3.4999 -2.3963 N.3 1 noname -0.0805 8 N4 -2.6281 2.1261 2.5010 N.3 1 noname -0.0805 9 C1 4.3296 -3.1849 1.8413 C.3 1 noname -0.0533 10 C2 3.7860 -1.8378 2.3238 C.3 1 noname -0.0533 11 C3 -6.0536 4.0967 -1.5204 C.3 1 noname -0.0533 12 C4 -6.4894 5.5433 -1.7428 C.3 1 noname -0.0533 13 C5 5.8405 -3.1089 1.6599 C.3 1 noname -0.0533 14 C6 -4.5593 4.1086 -1.2204 C.3 1 noname -0.0533 15 C7 -7.9134 5.5399 -2.3082 C.3 1 noname -0.0533 16 C8 2.2552 -1.9143 2.3990 C.3 1 noname -0.0533 17 C9 6.3468 -4.3753 0.9375 C.3 1 noname -0.0528 18 C10 -8.3871 6.9690 -2.5791 C.3 1 noname -0.0528 19 C11 -4.0367 2.6784 -1.2422 C.3 1 noname -0.0528 20 C12 1.6452 -0.5359 2.6560 C.3 1 noname -0.0528 21 C13 -9.9203 6.9830 -2.5988 C.3 1 noname -0.0450 22 C14 7.8290 -4.1487 0.5793 C.3 1 noname -0.0450 23 C15 -2.5424 2.7480 -0.9524 C.3 1 noname -0.0450 24 C16 0.1079 -0.5879 2.5515 C.3 1 noname -0.0450 25 C17 -10.5969 7.7413 -1.4407 C.3 1 noname 0.0212 26 C18 8.3948 -5.1505 -0.4806 C.3 1 noname 0.0212 27 C19 -0.4942 0.8260 2.6772 C.3 1 noname 0.0212 28 C20 -1.9870 1.3338 -0.9921 C.3 1 noname 0.0212 29 C21 3.4550 -1.2756 -1.2120 C.3 1 noname -0.0520 30 C22 3.9887 -2.6291 -1.6716 C.3 1 noname -0.0520 31 C23 -6.1452 3.4512 2.1919 C.3 1 noname -0.0520 32 C24 -6.6260 4.8915 1.9020 C.3 1 noname -0.0520 33 C25 1.9349 -1.2858 -1.1326 C.3 1 noname -0.0402 34 C26 5.4852 -2.4088 -1.9078 C.3 1 noname -0.0402 35 C27 -4.6288 3.4778 2.3439 C.3 1 noname -0.0402 36 C28 -8.1232 4.9373 1.5694 C.3 1 noname -0.0402 37 C29 1.4595 0.1480 -0.9243 C.3 1 noname 0.0027 38 C30 -8.5382 6.3388 1.0773 C.3 1 noname 0.0027 39 C31 -4.0884 2.0406 2.4427 C.3 1 noname 0.0027 40 C32 6.1366 -3.6754 -2.4507 C.3 1 noname 0.0027 41 C33 -10.0663 7.7022 0.0007 C.2 1 noname 0.0372 42 C34 -0.4772 1.4332 -0.8351 C.2 1 noname 0.0372 43 C35 -2.0336 0.7818 2.6262 C.2 1 noname 0.0372 44 C36 8.2260 -4.7808 -1.9940 C.2 1 noname 0.0372 45 H1 -6.5920 3.6820 -0.6682 H 1 noname 0.0266 46 H2 -6.2919 3.4639 -2.3753 H 1 noname 0.0266 47 H3 -6.4772 6.0767 -0.7924 H 1 noname 0.0266 48 H4 -5.8440 6.0505 -2.4600 H 1 noname 0.0266 49 H5 4.0767 -1.0562 1.6218 H 1 noname 0.0266 50 H6 4.2182 -1.5549 3.2837 H 1 noname 0.0266 51 H7 3.8623 -3.4462 0.8918 H 1 noname 0.0266 52 H8 4.0746 -3.9812 2.5405 H 1 noname 0.0266 53 H9 1.8651 -2.3156 1.4637 H 1 noname 0.0266 54 H10 -4.3900 4.5424 -0.2349 H 1 noname 0.0266 55 H11 -4.0084 4.6764 -1.9702 H 1 noname 0.0266 56 H12 -8.5861 5.0631 -1.5953 H 1 noname 0.0266 57 H13 -7.9563 4.9854 -3.2456 H 1 noname 0.0266 58 H14 6.0916 -2.2284 1.0685 H 1 noname 0.0266 59 H15 1.9427 -2.6224 3.1664 H 1 noname 0.0266 60 H16 6.3448 -2.9745 2.6168 H 1 noname 0.0266 61 H17 5.7714 -4.5272 0.0243 H 1 noname 0.0267 62 H18 -4.5314 2.0990 -0.4626 H 1 noname 0.0267 63 H19 6.2079 -5.2710 1.5430 H 1 noname 0.0267 64 H20 -4.2009 2.1967 -2.2060 H 1 noname 0.0267 65 H21 1.9303 -0.1919 3.6502 H 1 noname 0.0267 66 H22 1.9964 0.1844 1.9171 H 1 noname 0.0267 67 H23 -8.0279 7.6270 -1.7878 H 1 noname 0.0267 68 H24 -7.9726 7.2838 -3.5368 H 1 noname 0.0267 69 H25 7.9646 -3.1276 0.2228 H 1 noname 0.0271 70 H26 -2.3838 3.1730 0.0387 H 1 noname 0.0271 71 H27 -2.0161 3.3502 -1.6931 H 1 noname 0.0271 72 H28 -0.2888 -1.2234 3.3431 H 1 noname 0.0271 73 H29 -0.2004 -0.9872 1.5853 H 1 noname 0.0271 74 H30 -10.2926 5.9590 -2.6292 H 1 noname 0.0271 75 H31 -10.2546 7.4788 -3.5101 H 1 noname 0.0271 76 H32 8.3858 -4.2551 1.5103 H 1 noname 0.0271 77 H33 -0.1746 1.2747 3.6178 H 1 noname 0.0361 78 H34 -0.1293 1.5003 1.9025 H 1 noname 0.0361 79 H35 -11.6654 7.5259 -1.4406 H 1 noname 0.0361 80 H36 -10.5587 8.8021 -1.6884 H 1 noname 0.0361 81 H37 7.9804 -6.1424 -0.3004 H 1 noname 0.0361 82 H38 9.4689 -5.2650 -0.3345 H 1 noname 0.0361 83 H39 -2.4012 0.7575 -0.1648 H 1 noname 0.0361 84 H40 -2.2004 0.8064 -1.9218 H 1 noname 0.0361 85 H41 -6.5971 3.0970 3.1184 H 1 noname 0.0267 86 H42 -6.4268 5.5224 2.7683 H 1 noname 0.0267 87 H43 -6.0690 5.3160 1.0667 H 1 noname 0.0267 88 H44 -6.3912 2.7726 1.3752 H 1 noname 0.0267 89 H45 3.7773 -0.5022 -1.9092 H 1 noname 0.0267 90 H46 3.8894 -0.9956 -0.2523 H 1 noname 0.0267 91 H47 3.5101 -2.9087 -2.6101 H 1 noname 0.0267 92 H48 3.7893 -3.4250 -0.9542 H 1 noname 0.0267 93 H49 5.6249 -1.5949 -2.6192 H 1 noname 0.0279 94 H50 1.5249 -1.6726 -2.0656 H 1 noname 0.0279 95 H51 -8.7006 4.6781 2.4569 H 1 noname 0.0279 96 H52 -8.3613 4.2321 0.7731 H 1 noname 0.0279 97 H53 5.9846 -2.1231 -0.9820 H 1 noname 0.0279 98 H54 -4.3637 4.0285 3.2464 H 1 noname 0.0279 99 H55 -4.1568 3.9483 1.4814 H 1 noname 0.0279 100 H56 1.5769 -1.9475 -0.3439 H 1 noname 0.0279 101 H57 -8.5252 7.0365 1.9147 H 1 noname 0.0432 102 H58 -7.8436 6.7277 0.3327 H 1 noname 0.0432 103 H59 -4.4617 1.5739 3.3543 H 1 noname 0.0432 104 H60 -4.3611 1.4115 1.5954 H 1 noname 0.0432 105 H61 5.8273 -3.8286 -3.4846 H 1 noname 0.0432 106 H62 5.8816 -4.5701 -1.8826 H 1 noname 0.0432 107 H63 1.7860 0.7643 -1.7620 H 1 noname 0.0432 108 H64 1.8254 0.6163 -0.0106 H 1 noname 0.0432 109 H65 -0.5279 -0.7380 -0.9609 H 1 noname 0.1309 110 H66 -10.4663 5.5899 0.3875 H 1 noname 0.1309 111 H67 -2.1215 2.9524 2.4627 H 1 noname 0.1309 112 H68 8.0711 -2.6772 -2.5925 H 1 noname 0.1309 @BOND 1 1 44 2 2 2 43 2 3 3 41 2 4 4 42 2 5 5 37 1 6 5 42 1 7 5 109 1 8 6 38 1 9 6 41 1 10 6 110 1 11 7 40 1 12 7 44 1 13 7 112 1 14 8 39 1 15 8 43 1 16 8 111 1 17 9 10 1 18 9 13 1 19 9 51 1 20 9 52 1 21 10 16 1 22 10 49 1 23 10 50 1 24 11 12 1 25 11 14 1 26 11 45 1 27 11 46 1 28 12 15 1 29 12 47 1 30 12 48 1 31 13 17 1 32 13 58 1 33 13 60 1 34 14 19 1 35 14 54 1 36 14 55 1 37 15 18 1 38 15 56 1 39 15 57 1 40 16 20 1 41 16 53 1 42 16 59 1 43 17 22 1 44 17 61 1 45 17 63 1 46 18 21 1 47 18 67 1 48 18 68 1 49 19 23 1 50 19 62 1 51 19 64 1 52 20 24 1 53 20 65 1 54 20 66 1 55 21 25 1 56 21 74 1 57 21 75 1 58 22 26 1 59 22 69 1 60 22 76 1 61 23 28 1 62 23 70 1 63 23 71 1 64 24 27 1 65 24 72 1 66 24 73 1 67 25 41 1 68 25 79 1 69 25 80 1 70 26 44 1 71 26 81 1 72 26 82 1 73 27 43 1 74 27 77 1 75 27 78 1 76 28 42 1 77 28 83 1 78 28 84 1 79 29 30 1 80 29 33 1 81 29 89 1 82 29 90 1 83 30 34 1 84 30 91 1 85 30 92 1 86 31 32 1 87 31 35 1 88 31 85 1 89 31 88 1 90 32 36 1 91 32 86 1 92 32 87 1 93 33 37 1 94 33 94 1 95 33 100 1 96 34 40 1 97 34 93 1 98 34 97 1 99 35 39 1 100 35 98 1 101 35 99 1 102 36 38 1 103 36 95 1 104 36 96 1 105 37 107 1 106 37 108 1 107 38 101 1 108 38 102 1 109 39 103 1 110 39 104 1 111 40 105 1 112 40 106 1 @SUBSTRUCTURE 1 noname 1