@MOLECULE DB03633 91 90 1 SMALL USER_CHARGES @ATOM 1 P1 7.9026 -3.3695 1.7820 P 1 noname 0.0211 2 O1 7.6533 -4.2302 2.9092 O.2 1 noname -0.1950 3 O2 7.0193 -3.8053 0.5981 O.3 1 noname -0.1515 4 O3 9.3857 -3.4676 1.3792 O.3 1 noname -0.1489 5 O4 7.5693 -1.9151 2.1631 O.3 1 noname -0.1634 6 C1 7.2651 -2.9565 -0.5134 C.3 1 noname 0.0907 7 C2 10.2002 -3.0658 2.4708 C.3 1 noname 0.1103 8 C3 6.3875 -3.3895 -1.6896 C.3 1 noname 0.1017 9 C4 11.6737 -3.1633 2.0707 C.3 1 noname 0.0147 10 O5 6.6948 -4.7305 -2.0410 O.3 1 noname -0.3882 11 C5 6.6523 -2.4750 -2.8873 C.3 1 noname 0.0750 12 N1 12.5123 -2.7495 3.1946 N.4 1 noname 0.0080 13 O6 5.8378 -2.8768 -3.9788 O.3 1 noname -0.3785 14 C6 13.9203 -2.8427 2.8122 C.3 1 noname -0.0214 15 C7 12.1959 -1.3688 3.5563 C.3 1 noname -0.0214 16 C8 12.2593 -3.6234 4.3390 C.3 1 noname -0.0214 17 C9 6.0836 -2.0280 -5.0904 C.3 1 noname 0.0468 18 C10 5.2060 -2.4610 -6.2666 C.3 1 noname -0.0296 19 C11 5.4709 -1.5464 -7.4642 C.3 1 noname -0.0511 20 C12 4.5933 -1.9794 -8.6404 C.3 1 noname -0.0532 21 C13 4.8581 -1.0649 -9.8381 C.3 1 noname -0.0533 22 C14 3.9805 -1.4978 -11.0142 C.3 1 noname -0.0533 23 C15 4.2454 -0.5833 -12.2119 C.3 1 noname -0.0533 24 C16 3.3678 -1.0163 -13.3880 C.3 1 noname -0.0533 25 C17 3.6326 -0.1017 -14.5857 C.3 1 noname -0.0533 26 C18 2.7550 -0.5347 -15.7618 C.3 1 noname -0.0533 27 C19 3.0199 0.3798 -16.9595 C.3 1 noname -0.0533 28 C20 2.1423 -0.0531 -18.1357 C.3 1 noname -0.0533 29 C21 2.4071 0.8614 -19.3333 C.3 1 noname -0.0533 30 C22 1.5295 0.4284 -20.5095 C.3 1 noname -0.0533 31 C23 1.7943 1.3430 -21.7072 C.3 1 noname -0.0533 32 C24 0.9168 0.9100 -22.8833 C.3 1 noname -0.0535 33 C25 1.1816 1.8245 -24.0810 C.3 1 noname -0.0561 34 C26 0.3040 1.3916 -25.2571 C.3 1 noname -0.0654 35 H1 7.5500 -1.8312 3.1192 H 1 noname 0.2283 36 H2 6.9422 -1.9642 -0.1986 H 1 noname 0.0605 37 H3 8.3059 -3.1297 -0.7870 H 1 noname 0.0605 38 H4 9.9646 -2.0148 2.6380 H 1 noname 0.0645 39 H5 10.0147 -3.7977 3.2569 H 1 noname 0.0645 40 H6 5.3319 -3.3941 -1.4180 H 1 noname 0.0649 41 H7 11.8990 -4.2159 1.8996 H 1 noname 0.0965 42 H8 11.8489 -2.4330 1.2806 H 1 noname 0.0965 43 H9 6.8141 -5.2511 -1.2432 H 1 noname 0.2106 44 H10 6.3153 -1.4716 -2.6269 H 1 noname 0.0594 45 H11 7.6790 -2.6371 -3.2154 H 1 noname 0.0594 46 H12 14.5384 -2.8836 3.7091 H 1 noname 0.0902 47 H13 14.0774 -3.7450 2.2212 H 1 noname 0.0902 48 H14 14.1949 -1.9689 2.2212 H 1 noname 0.0902 49 H15 12.1740 -1.2735 4.6419 H 1 noname 0.0902 50 H16 12.9563 -0.7029 3.1484 H 1 noname 0.0902 51 H17 11.2213 -1.1005 3.1484 H 1 noname 0.0902 52 H18 12.3290 -4.6645 4.0236 H 1 noname 0.0902 53 H19 12.9991 -3.4287 5.1154 H 1 noname 0.0902 54 H20 11.2611 -3.4287 4.7312 H 1 noname 0.0902 55 H21 5.7607 -1.0357 -4.7755 H 1 noname 0.0566 56 H22 7.1244 -2.2012 -5.3640 H 1 noname 0.0566 57 H23 5.5355 -3.4594 -6.5541 H 1 noname 0.0290 58 H24 4.1718 -2.2939 -5.9657 H 1 noname 0.0290 59 H25 5.1414 -0.5480 -7.1766 H 1 noname 0.0267 60 H26 6.5051 -1.7135 -7.7651 H 1 noname 0.0267 61 H27 4.9227 -2.9778 -8.9280 H 1 noname 0.0266 62 H28 3.5590 -1.8123 -8.3395 H 1 noname 0.0266 63 H29 4.5287 -0.0664 -9.5505 H 1 noname 0.0266 64 H30 5.8924 -1.2319 -10.1389 H 1 noname 0.0266 65 H31 4.3100 -2.4963 -11.3018 H 1 noname 0.0266 66 H32 2.9463 -1.3308 -10.7133 H 1 noname 0.0266 67 H33 3.9159 0.4151 -11.9243 H 1 noname 0.0266 68 H34 5.2796 -0.7504 -12.5127 H 1 noname 0.0266 69 H35 3.6972 -2.0147 -13.6756 H 1 noname 0.0266 70 H36 2.3335 -0.8492 -13.0872 H 1 noname 0.0266 71 H37 3.3032 0.8967 -14.2981 H 1 noname 0.0266 72 H38 4.6669 -0.2688 -14.8866 H 1 noname 0.0266 73 H39 3.0845 -1.5331 -16.0494 H 1 noname 0.0266 74 H40 1.7208 -0.3676 -15.4610 H 1 noname 0.0266 75 H41 2.6904 1.3783 -16.6719 H 1 noname 0.0266 76 H42 4.0541 0.2128 -17.2604 H 1 noname 0.0266 77 H43 2.4717 -1.0516 -18.4233 H 1 noname 0.0266 78 H44 1.1080 0.1139 -17.8348 H 1 noname 0.0266 79 H45 2.0777 1.8598 -19.0458 H 1 noname 0.0266 80 H46 3.4413 0.6943 -19.6342 H 1 noname 0.0266 81 H47 1.8590 -0.5700 -20.7971 H 1 noname 0.0266 82 H48 0.4953 0.5955 -20.2086 H 1 noname 0.0266 83 H49 1.4649 2.3414 -21.4196 H 1 noname 0.0266 84 H50 2.8286 1.1759 -22.0080 H 1 noname 0.0266 85 H51 1.2462 -0.0884 -23.1709 H 1 noname 0.0266 86 H52 -0.1175 1.0771 -22.5824 H 1 noname 0.0266 87 H53 0.8522 2.8230 -23.7934 H 1 noname 0.0264 88 H54 2.2158 1.6575 -24.3818 H 1 noname 0.0264 89 H55 0.2695 0.3031 -25.3034 H 1 noname 0.0230 90 H56 -0.7046 1.7816 -25.1208 H 1 noname 0.0230 91 H57 0.7220 1.7816 -26.1852 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 11 13 1 13 12 14 1 14 12 15 1 15 12 16 1 16 13 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 28 29 1 29 29 30 1 30 30 31 1 31 31 32 1 32 32 33 1 33 33 34 1 34 5 35 1 35 6 36 1 36 6 37 1 37 7 38 1 38 7 39 1 39 8 40 1 40 9 41 1 41 9 42 1 42 10 43 1 43 11 44 1 44 11 45 1 45 14 46 1 46 14 47 1 47 14 48 1 48 15 49 1 49 15 50 1 50 15 51 1 51 16 52 1 52 16 53 1 53 16 54 1 54 17 55 1 55 17 56 1 56 18 57 1 57 18 58 1 58 19 59 1 59 19 60 1 60 20 61 1 61 20 62 1 62 21 63 1 63 21 64 1 64 22 65 1 65 22 66 1 66 23 67 1 67 23 68 1 68 24 69 1 69 24 70 1 70 25 71 1 71 25 72 1 72 26 73 1 73 26 74 1 74 27 75 1 75 27 76 1 76 28 77 1 77 28 78 1 78 29 79 1 79 29 80 1 80 30 81 1 81 30 82 1 82 31 83 1 83 31 84 1 84 32 85 1 85 32 86 1 86 33 87 1 87 33 88 1 88 34 89 1 89 34 90 1 90 34 91 1 @SUBSTRUCTURE 1 noname 1