@MOLECULE DB03063 110 116 1 SMALL USER_CHARGES @ATOM 1 O1 13.1065 11.4094 6.4437 O.2 1 noname -0.2864 2 C1 13.3431 12.2579 5.5568 C.2 1 noname 0.0627 3 N1 13.1947 12.1560 4.0880 N.3 1 noname 0.0829 4 C2 13.8385 13.6130 5.6820 C.2 1 noname 0.0296 5 C3 13.5286 13.3859 3.3377 C.2 1 noname 0.0627 6 C4 12.3000 11.1496 3.5038 C.3 1 noname 0.0225 7 C5 13.9641 14.2533 4.4210 C.2 1 noname 0.0296 8 C6 14.1586 14.2847 6.8989 C.2 1 noname -0.0031 9 O2 13.4564 13.6164 2.1112 O.2 1 noname -0.2864 10 C7 10.8129 11.4880 3.6267 C.3 1 noname 0.0352 11 C8 14.4333 15.5875 4.2975 C.2 1 noname -0.0031 12 C9 14.6209 15.6271 6.7850 C.2 1 noname -0.0294 13 C10 10.0144 10.3463 2.9805 C.2 1 noname 0.0433 14 C11 14.7604 16.2667 5.5122 C.2 1 noname -0.0294 15 O3 10.5981 9.3766 2.4499 O.2 1 noname -0.2948 16 N2 8.5264 10.4235 3.0019 N.3 1 noname -0.0679 17 C12 7.7725 9.2984 2.4288 C.3 1 noname 0.0340 18 C13 7.7215 11.5315 3.5483 C.3 1 noname 0.0061 19 C14 7.3428 8.2842 3.5040 C.3 1 noname 0.0900 20 C15 7.7277 12.6983 2.5575 C.3 1 noname -0.0370 21 O4 8.4948 7.7624 4.1498 O.3 1 noname -0.3894 22 C16 6.5656 7.1422 2.8463 C.3 1 noname 0.0841 23 C17 7.0177 13.9354 3.0980 C.3 1 noname -0.0375 24 N3 6.1817 6.2362 3.8068 N.2 1 noname -0.2222 25 C18 5.3243 7.7044 2.1505 C.3 1 noname -0.0026 26 C19 7.7146 14.4954 4.4051 C.3 1 noname -0.0212 27 C20 6.9697 14.8810 1.8363 C.3 1 noname -0.0477 28 C21 6.9461 5.2600 4.1041 C.2 1 noname 0.0040 29 C22 4.5826 6.6147 1.5229 C.2 1 noname -0.0540 30 C23 7.6576 16.0198 4.3994 C.3 1 noname 0.0870 31 C24 8.0398 16.0132 1.7801 C.3 1 noname -0.0238 32 O5 8.1060 5.1191 3.4898 O.3 1 noname -0.2606 33 C25 6.5665 4.3639 5.0541 C.2 1 noname -0.0119 34 C26 3.4100 6.8828 0.8264 C.2 1 noname -0.0566 35 C27 5.0492 5.3090 1.6218 C.2 1 noname -0.0566 36 O6 8.4016 16.7491 5.3394 O.3 1 noname -0.3493 37 C28 8.3004 16.6490 3.1650 C.3 1 noname 0.0867 38 C29 7.3999 3.2997 5.3782 C.2 1 noname 0.0014 39 C30 5.3452 4.5123 5.7009 C.2 1 noname 0.0014 40 C31 2.7038 5.8453 0.2289 C.2 1 noname -0.0604 41 C32 4.3430 4.2715 1.0243 C.2 1 noname -0.0604 42 C33 8.1846 18.0738 4.7925 C.3 1 noname 0.1474 43 O7 7.7905 17.9389 3.4039 O.3 1 noname -0.3493 44 C34 7.0119 2.3838 6.3491 C.2 1 noname 0.0459 45 C35 4.9572 3.5964 6.6718 C.2 1 noname 0.0459 46 C36 3.1704 4.5396 0.3278 C.2 1 noname -0.0616 47 O8 7.8212 1.3502 6.6639 O.3 1 noname -0.2644 48 C37 5.7905 2.5322 6.9959 C.2 1 noname 0.0601 49 O9 3.7709 3.7405 7.3000 O.3 1 noname -0.2644 50 C38 8.6942 1.7358 7.7153 C.3 1 noname 0.0424 51 O10 5.4137 1.6426 7.9389 O.3 1 noname -0.2501 52 C39 3.9443 4.5390 8.4614 C.3 1 noname 0.0424 53 C40 4.6923 0.5827 7.3285 C.3 1 noname 0.0787 54 C41 4.2847 -0.3793 8.3483 C.2 1 noname -0.0434 55 C42 4.7155 -1.6986 8.2710 C.2 1 noname -0.0497 56 C43 3.4659 0.0242 9.3966 C.2 1 noname -0.0497 57 C44 4.3275 -2.6144 9.2419 C.2 1 noname -0.0585 58 C45 3.0779 -0.8917 10.3676 C.2 1 noname -0.0585 59 C46 3.5087 -2.2110 10.2902 C.2 1 noname -0.0611 60 H1 12.5321 11.1509 2.4388 H 1 noname 0.0446 61 H2 12.4639 10.2494 4.0962 H 1 noname 0.0446 62 H3 14.0551 13.7963 7.8678 H 1 noname 0.0630 63 H4 10.5719 11.4879 4.6897 H 1 noname 0.0374 64 H5 10.6380 12.3820 3.0282 H 1 noname 0.0374 65 H6 14.5366 16.0646 3.3229 H 1 noname 0.0630 66 H7 14.8734 16.1768 7.6917 H 1 noname 0.0622 67 H8 15.1237 17.2934 5.4668 H 1 noname 0.0622 68 H9 6.8619 9.7380 2.0217 H 1 noname 0.0463 69 H10 8.4731 8.7871 1.7687 H 1 noname 0.0463 70 H11 6.6982 11.1612 3.6107 H 1 noname 0.0435 71 H12 8.2363 11.8650 4.4493 H 1 noname 0.0435 72 H13 6.7584 8.7561 4.2939 H 1 noname 0.0636 73 H14 8.7724 12.9826 2.4309 H 1 noname 0.0282 74 H15 7.1445 12.3687 1.6976 H 1 noname 0.0282 75 H16 8.3795 7.8146 5.1014 H 1 noname 0.2105 76 H17 7.1876 6.5565 2.1695 H 1 noname 0.0583 77 H18 6.0108 13.7365 3.4650 H 1 noname 0.0304 78 H19 4.6687 8.1078 2.9222 H 1 noname 0.0339 79 H20 5.6647 8.3436 1.3358 H 1 noname 0.0339 80 H21 7.1163 14.1733 5.2573 H 1 noname 0.0297 81 H22 8.7709 14.2319 4.3500 H 1 noname 0.0297 82 H23 7.1904 14.2401 0.9827 H 1 noname 0.0270 83 H24 6.0124 15.3989 1.8959 H 1 noname 0.0270 84 H25 6.5955 16.1419 4.6119 H 1 noname 0.0631 85 H26 8.9752 15.5356 1.4883 H 1 noname 0.0294 86 H27 7.6158 16.8043 1.1616 H 1 noname 0.0294 87 H28 8.8053 5.0342 4.1420 H 1 noname 0.2199 88 H29 3.0441 7.9066 0.7489 H 1 noname 0.0625 89 H30 5.9688 5.0988 2.1679 H 1 noname 0.0625 90 H31 9.3881 16.6297 3.0971 H 1 noname 0.0631 91 H32 8.3576 3.1833 4.8709 H 1 noname 0.0659 92 H33 4.6917 5.3468 5.4467 H 1 noname 0.0659 93 H34 1.7842 6.0555 -0.3172 H 1 noname 0.0622 94 H35 4.7089 3.2477 1.1018 H 1 noname 0.0622 95 H36 7.3353 18.5027 5.3244 H 1 noname 0.0883 96 H37 9.1477 18.5840 4.8021 H 1 noname 0.0883 97 H38 2.6166 3.7261 -0.1408 H 1 noname 0.0622 98 H39 9.0959 0.8454 8.1991 H 1 noname 0.0535 99 H40 9.5132 2.3290 7.3085 H 1 noname 0.0535 100 H41 8.1438 2.3290 8.4455 H 1 noname 0.0535 101 H42 4.0739 3.8935 9.3301 H 1 noname 0.0535 102 H43 4.8262 5.1682 8.3413 H 1 noname 0.0535 103 H44 3.0657 5.1682 8.6041 H 1 noname 0.0535 104 H45 3.7838 1.0261 6.9208 H 1 noname 0.0623 105 H46 5.3951 0.0752 6.6677 H 1 noname 0.0623 106 H47 5.3576 -2.0149 7.4490 H 1 noname 0.0626 107 H48 3.1281 1.0587 9.4573 H 1 noname 0.0626 108 H49 4.6654 -3.6490 9.1813 H 1 noname 0.0622 109 H50 2.4358 -0.5754 11.1896 H 1 noname 0.0622 110 H51 3.2045 -2.9292 11.0516 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 7 1 10 6 10 1 11 7 11 1 12 8 12 2 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 2 17 13 16 1 18 16 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 1 24 23 20 1 25 22 24 1 26 22 25 1 27 23 26 1 28 23 27 1 29 24 28 2 30 25 29 1 31 26 30 1 32 27 31 1 33 28 32 1 34 28 33 1 35 29 34 2 36 29 35 1 37 30 36 1 38 30 37 1 39 31 37 1 40 33 38 2 41 33 39 1 42 34 40 1 43 35 41 2 44 36 42 1 45 37 43 1 46 38 44 1 47 39 45 2 48 40 46 2 49 41 46 1 50 42 43 1 51 44 47 1 52 44 48 2 53 45 49 1 54 45 48 1 55 47 50 1 56 48 51 1 57 49 52 1 58 51 53 1 59 53 54 1 60 54 55 2 61 54 56 1 62 55 57 1 63 56 58 2 64 57 59 2 65 58 59 1 66 6 60 1 67 6 61 1 68 8 62 1 69 10 63 1 70 10 64 1 71 11 65 1 72 12 66 1 73 14 67 1 74 17 68 1 75 17 69 1 76 18 70 1 77 18 71 1 78 19 72 1 79 20 73 1 80 20 74 1 81 21 75 1 82 22 76 1 83 23 77 1 84 25 78 1 85 25 79 1 86 26 80 1 87 26 81 1 88 27 82 1 89 27 83 1 90 30 84 1 91 31 85 1 92 31 86 1 93 32 87 1 94 34 88 1 95 35 89 1 96 37 90 1 97 38 91 1 98 39 92 1 99 40 93 1 100 41 94 1 101 42 95 1 102 42 96 1 103 46 97 1 104 50 98 1 105 50 99 1 106 50 100 1 107 52 101 1 108 52 102 1 109 52 103 1 110 53 104 1 111 53 105 1 112 55 106 1 113 56 107 1 114 57 108 1 115 58 109 1 116 59 110 1 @SUBSTRUCTURE 1 noname 1