@MOLECULE 118984437 103 103 1 SMALL USER_CHARGES @ATOM 1 O1 4.4466 -4.5899 0.1993 O.2 1 noname 0.0000 2 N1 1.1194 -0.5919 -2.5995 N.3 1 noname 0.0000 3 N2 -0.6111 -0.6587 -1.3635 N.2 1 noname 0.0000 4 N3 3.2913 -3.1053 -1.0232 N.3 1 noname 0.0000 5 C1 1.3504 0.4401 -1.6715 C.3 1 noname 0.0000 6 C2 -0.0256 -1.1827 -2.3656 C.2 1 noname 0.0000 7 C3 2.2000 -1.5731 -2.5161 C.3 1 noname 0.0000 8 C4 0.0923 0.3702 -0.7957 C.3 1 noname 0.0000 9 C5 1.1684 -0.0793 -3.9678 C.3 1 noname 0.0000 10 C6 -0.5484 -2.2704 -3.1327 C.3 1 noname 0.0000 11 C7 2.2491 -2.1590 -1.1036 C.3 1 noname 0.0000 12 C8 -1.8920 -1.8653 -3.7421 C.3 1 noname 0.0000 13 C9 -2.4514 -3.0291 -4.5628 C.3 1 noname 0.0000 14 C10 -3.7950 -2.6240 -5.1723 C.3 1 noname 0.0000 15 C11 -4.3544 -3.7878 -5.9930 C.3 1 noname 0.0000 16 C12 -5.6980 -3.3827 -6.6024 C.3 1 noname 0.0000 17 C13 3.5227 -3.7509 0.1280 C.2 1 noname 0.0000 18 C14 -6.2574 -4.5465 -7.4232 C.3 1 noname 0.0000 19 C15 2.6957 -3.4745 1.2990 C.3 1 noname 0.0000 20 C16 3.5786 -2.9563 2.4360 C.3 1 noname 0.0000 21 C17 -7.6010 -4.1414 -8.0326 C.3 1 noname 0.0000 22 C18 2.7120 -2.6667 3.6632 C.3 1 noname 0.0000 23 C19 3.5949 -2.1484 4.8003 C.3 1 noname 0.0000 24 C20 -8.1604 -5.3052 -8.8533 C.3 1 noname 0.0000 25 C21 2.7283 -1.8588 6.0274 C.3 1 noname 0.0000 26 C22 3.6112 -1.3406 7.1645 C.3 1 noname 0.0000 27 C23 -9.5040 -4.9001 -9.4628 C.3 1 noname 0.0000 28 C24 2.7445 -1.0509 8.3916 C.3 1 noname 0.0000 29 C25 3.6274 -0.5327 9.5287 C.3 1 noname 0.0000 30 C26 2.7608 -0.2430 10.7558 C.3 1 noname 0.0000 31 C27 -10.0634 -6.0639 -10.2835 C.3 1 noname 0.0000 32 C28 3.6437 0.2752 11.8929 C.3 1 noname 0.0000 33 C29 -11.4070 -5.6588 -10.8929 C.3 1 noname 0.0000 34 C30 2.7771 0.5648 13.1200 C.3 1 noname 0.0000 35 C31 3.6600 1.0830 14.2571 C.3 1 noname 0.0000 36 C32 -11.9664 -6.8226 -11.7137 C.3 1 noname 0.0000 37 C33 2.7933 1.3727 15.4843 C.3 1 noname 0.0000 38 H1 1.3780 1.3973 -2.1920 H 1 noname 0.0000 39 H2 2.2333 0.2131 -1.0740 H 1 noname 0.0000 40 H3 2.0211 -2.3726 -3.2350 H 1 noname 0.0000 41 H4 3.1497 -1.0878 -2.7413 H 1 noname 0.0000 42 H5 -0.4730 1.2965 -0.8974 H 1 noname 0.0000 43 H6 0.3006 0.1359 0.2483 H 1 noname 0.0000 44 H7 0.9871 -0.8947 -4.6680 H 1 noname 0.0000 45 H8 0.4037 0.6868 -4.0963 H 1 noname 0.0000 46 H9 2.1508 0.3523 -4.1591 H 1 noname 0.0000 47 H10 -0.6891 -3.1365 -2.4860 H 1 noname 0.0000 48 H11 0.1511 -2.5221 -3.9299 H 1 noname 0.0000 49 H12 1.2995 -2.6444 -0.8783 H 1 noname 0.0000 50 H13 2.4280 -1.3595 -0.3846 H 1 noname 0.0000 51 H14 -2.5915 -1.6137 -2.9449 H 1 noname 0.0000 52 H15 -1.7513 -0.9992 -4.3888 H 1 noname 0.0000 53 H16 -2.5921 -3.8952 -3.9162 H 1 noname 0.0000 54 H17 -1.7519 -3.2808 -5.3601 H 1 noname 0.0000 55 H18 -4.4945 -2.3724 -4.3751 H 1 noname 0.0000 56 H19 -3.6543 -1.7579 -5.8190 H 1 noname 0.0000 57 H20 3.8407 -3.2890 -1.8012 H 1 noname 0.0000 58 H21 -4.4951 -4.6539 -5.3463 H 1 noname 0.0000 59 H22 -3.6549 -4.0395 -6.7902 H 1 noname 0.0000 60 H23 -6.3975 -3.1311 -5.8052 H 1 noname 0.0000 61 H24 -5.5573 -2.5167 -7.2491 H 1 noname 0.0000 62 H25 -6.3981 -5.4126 -6.7765 H 1 noname 0.0000 63 H26 -5.5579 -4.7982 -8.2204 H 1 noname 0.0000 64 H27 1.9489 -2.7217 1.0469 H 1 noname 0.0000 65 H28 2.1962 -4.3902 1.6153 H 1 noname 0.0000 66 H29 4.0782 -2.0406 2.1197 H 1 noname 0.0000 67 H30 4.3255 -3.7092 2.6882 H 1 noname 0.0000 68 H31 -8.3005 -3.8898 -7.2354 H 1 noname 0.0000 69 H32 -7.4603 -3.2754 -8.6793 H 1 noname 0.0000 70 H33 1.9652 -1.9138 3.4111 H 1 noname 0.0000 71 H34 2.2124 -3.5823 3.9796 H 1 noname 0.0000 72 H35 4.0945 -1.2328 4.4839 H 1 noname 0.0000 73 H36 4.3417 -2.9013 5.0524 H 1 noname 0.0000 74 H37 -8.3011 -6.1713 -8.2066 H 1 noname 0.0000 75 H38 -7.4609 -5.5569 -9.6505 H 1 noname 0.0000 76 H39 1.9815 -1.1059 5.7753 H 1 noname 0.0000 77 H40 2.2287 -2.7745 6.3438 H 1 noname 0.0000 78 H41 4.1107 -0.4249 6.8481 H 1 noname 0.0000 79 H42 4.3580 -2.0934 7.4166 H 1 noname 0.0000 80 H43 -10.2035 -4.6485 -8.6655 H 1 noname 0.0000 81 H44 -9.3633 -4.0341 -10.1094 H 1 noname 0.0000 82 H45 1.9977 -0.2981 8.1395 H 1 noname 0.0000 83 H46 2.2450 -1.9666 8.7080 H 1 noname 0.0000 84 H47 4.1270 0.3830 9.2123 H 1 noname 0.0000 85 H48 4.3743 -1.2856 9.7808 H 1 noname 0.0000 86 H49 2.0140 0.5098 10.5037 H 1 noname 0.0000 87 H50 2.2612 -1.1587 11.0722 H 1 noname 0.0000 88 H51 -10.2041 -6.9300 -9.6368 H 1 noname 0.0000 89 H52 -9.3639 -6.3156 -11.0807 H 1 noname 0.0000 90 H53 4.1433 1.1908 11.5765 H 1 noname 0.0000 91 H54 4.3905 -0.4777 12.1450 H 1 noname 0.0000 92 H55 -12.1065 -5.4072 -10.0957 H 1 noname 0.0000 93 H56 -11.2663 -4.7928 -11.5396 H 1 noname 0.0000 94 H57 2.0303 1.3177 12.8679 H 1 noname 0.0000 95 H58 2.2775 -0.3508 13.4364 H 1 noname 0.0000 96 H59 4.1595 1.9987 13.9408 H 1 noname 0.0000 97 H60 4.4068 0.3302 14.5092 H 1 noname 0.0000 98 H61 -12.9236 -6.5340 -12.1478 H 1 noname 0.0000 99 H62 -12.1071 -7.6887 -11.0670 H 1 noname 0.0000 100 H63 -11.2669 -7.0743 -12.5109 H 1 noname 0.0000 101 H64 3.4223 1.7419 16.2943 H 1 noname 0.0000 102 H65 2.0465 2.1256 15.2321 H 1 noname 0.0000 103 H66 2.2938 0.4570 15.8006 H 1 noname 0.0000 @BOND 1 1 17 2 2 2 5 1 3 2 6 1 4 2 7 1 5 2 9 1 6 3 6 2 7 3 8 1 8 4 11 1 9 4 17 1 10 4 57 1 11 5 8 1 12 5 38 1 13 5 39 1 14 6 10 1 15 7 11 1 16 7 40 1 17 7 41 1 18 8 42 1 19 8 43 1 20 9 44 1 21 9 45 1 22 9 46 1 23 10 12 1 24 10 47 1 25 10 48 1 26 11 49 1 27 11 50 1 28 12 13 1 29 12 51 1 30 12 52 1 31 13 14 1 32 13 53 1 33 13 54 1 34 14 15 1 35 14 55 1 36 14 56 1 37 15 16 1 38 15 58 1 39 15 59 1 40 16 18 1 41 16 60 1 42 16 61 1 43 17 19 1 44 18 21 1 45 18 62 1 46 18 63 1 47 19 20 1 48 19 64 1 49 19 65 1 50 20 22 1 51 20 66 1 52 20 67 1 53 21 24 1 54 21 68 1 55 21 69 1 56 22 23 1 57 22 70 1 58 22 71 1 59 23 25 1 60 23 72 1 61 23 73 1 62 24 27 1 63 24 74 1 64 24 75 1 65 25 26 1 66 25 76 1 67 25 77 1 68 26 28 1 69 26 78 1 70 26 79 1 71 27 31 1 72 27 80 1 73 27 81 1 74 28 29 1 75 28 82 1 76 28 83 1 77 29 30 1 78 29 84 1 79 29 85 1 80 30 32 1 81 30 86 1 82 30 87 1 83 31 33 1 84 31 88 1 85 31 89 1 86 32 34 1 87 32 90 1 88 32 91 1 89 33 36 1 90 33 92 1 91 33 93 1 92 34 35 1 93 34 94 1 94 34 95 1 95 35 37 1 96 35 96 1 97 35 97 1 98 36 98 1 99 36 99 1 100 36 100 1 101 37 101 1 102 37 102 1 103 37 103 1 @SUBSTRUCTURE 1 noname 1