@MOLECULE 121225706 148 151 1 SMALL USER_CHARGES @ATOM 1 O1 5.2118 0.5206 1.2799 O.3 1 noname -0.3905 2 O2 2.9379 3.1908 1.8701 O.2 1 noname -0.2878 3 O3 7.8388 5.3618 0.1620 O.2 1 noname -0.2875 4 O4 -0.1363 12.2461 -3.2453 O.3 1 noname -0.3916 5 O5 1.0343 4.2254 0.1761 O.3 1 noname -0.3753 6 O6 8.5942 4.2041 -2.4996 O.3 1 noname -0.3941 7 O7 3.4167 4.9642 -2.5522 O.3 1 noname -0.3888 8 O8 2.8398 7.6504 -3.2167 O.2 1 noname -0.2898 9 O9 2.3340 8.6005 -6.6875 O.2 1 noname -0.2874 10 O10 7.3493 9.4624 -2.0727 O.3 1 noname -0.3878 11 O11 4.8338 7.1885 -0.9666 O.2 1 noname -0.2890 12 O12 -1.8979 6.3525 -5.9082 O.3 1 noname -0.3911 13 O13 7.1911 8.5851 -5.6054 O.3 1 noname -0.3855 14 O14 2.9032 6.3079 -5.5369 O.2 1 noname -0.2898 15 O15 4.5800 2.1832 -5.0103 O.2 1 noname -0.2961 16 O16 12.7264 11.4742 -5.1707 O.3 1 noname -0.2861 17 N1 6.2843 3.8577 0.9508 N.3 1 noname -0.0532 18 N2 1.2974 9.4659 -4.9031 N.3 1 noname -0.0534 19 N3 3.4045 4.6008 0.1475 N.3 1 noname -0.0536 20 N4 6.3263 5.9046 -2.1637 N.3 1 noname -0.0640 21 N5 4.6141 9.0389 -3.1972 N.3 1 noname -0.0645 22 N6 0.6833 6.1616 -6.0017 N.3 1 noname -0.0647 23 N7 2.7438 3.3935 -4.6493 N.3 1 noname -0.0721 24 C1 6.9726 2.0276 2.1689 C.3 1 noname -0.0027 25 C2 5.4760 1.8115 1.8332 C.3 1 noname 0.0823 26 C3 5.1176 2.9898 0.8737 C.3 1 noname 0.1168 27 C4 7.0360 3.5692 2.1401 C.3 1 noname 0.0119 28 C5 7.9863 1.3725 1.1727 C.3 1 noname -0.0587 29 C6 3.7648 3.6257 1.0346 C.2 1 noname 0.0556 30 C7 6.8320 4.6670 -0.0491 C.2 1 noname 0.0561 31 C8 2.3707 9.8339 -3.9810 C.3 1 noname 0.0932 32 C9 6.4471 4.6503 -1.4628 C.3 1 noname 0.1112 33 C10 1.6037 10.5016 -2.7971 C.3 1 noname -0.0011 34 C11 0.2124 10.8677 -3.3356 C.3 1 noname 0.0693 35 C12 0.2578 10.4269 -4.7911 C.3 1 noname 0.0329 36 C13 2.1293 4.8645 -0.4850 C.3 1 noname 0.1370 37 C14 3.2918 8.7829 -3.4574 C.2 1 noname 0.0501 38 C15 1.3157 8.5623 -5.9607 C.2 1 noname 0.0561 39 C16 5.6478 8.0353 -3.0823 C.3 1 noname 0.1167 40 C17 0.2651 7.5164 -6.3290 C.3 1 noname 0.1137 41 C18 7.2838 3.6907 -2.3353 C.3 1 noname 0.0675 42 C19 2.2623 4.3968 -1.9841 C.3 1 noname 0.0958 43 C20 5.5726 7.0304 -1.9678 C.2 1 noname 0.0512 44 C21 1.2976 4.8451 -3.1114 C.3 1 noname 0.0013 45 C22 7.0799 8.6532 -3.2115 C.3 1 noname 0.1083 46 C23 1.7297 4.4414 -4.6030 C.3 1 noname 0.0903 47 C24 -1.1946 7.5866 -5.7171 C.3 1 noname 0.0755 48 C25 1.8363 5.6666 -5.4617 C.2 1 noname 0.0500 49 C26 7.3818 9.4750 -4.5172 C.3 1 noname 0.1070 50 C27 -2.2825 8.4984 -6.3605 C.3 1 noname -0.0369 51 C28 8.8217 9.8637 -4.6790 C.2 1 noname -0.0536 52 C29 3.9793 3.2621 -5.2256 C.2 1 noname 0.0405 53 C30 4.6401 4.2066 -6.1284 C.3 1 noname 0.0212 54 C31 5.8502 4.9439 -5.5304 C.3 1 noname -0.0450 55 C32 9.9388 9.4685 -3.8678 C.2 1 noname -0.0393 56 C33 9.1908 10.7529 -5.7778 C.2 1 noname -0.0393 57 C34 6.5476 5.7919 -6.6017 C.3 1 noname -0.0528 58 C35 7.3828 4.9540 -7.5756 C.3 1 noname -0.0533 59 C36 7.9363 5.8320 -8.6905 C.3 1 noname -0.0533 60 C37 8.5678 4.8640 -9.6825 C.3 1 noname -0.0533 61 C38 9.2533 5.6713 -10.7722 C.3 1 noname -0.0533 62 C39 9.8774 4.6929 -11.7606 C.3 1 noname -0.0533 63 C40 10.6293 5.5528 -12.7708 C.3 1 noname -0.0530 64 C41 11.1968 4.6975 -13.9165 C.3 1 noname -0.0507 65 C42 11.9360 5.4697 -15.0344 C.3 1 noname -0.0445 66 C43 11.2476 9.9768 -3.9823 C.2 1 noname -0.0288 67 C44 10.4876 11.3320 -6.0214 C.2 1 noname -0.0288 68 C45 10.9479 6.3258 -15.8861 C.3 1 noname -0.0535 69 C46 11.4929 10.9238 -5.0587 C.2 1 noname -0.0012 70 C47 12.6123 4.3765 -15.8757 C.3 1 noname -0.0625 71 C48 11.4837 7.4163 -16.8406 C.3 1 noname -0.0651 72 H1 7.1945 1.6622 3.1756 H 1 noname 0.0340 73 H2 4.9109 1.8799 2.7659 H 1 noname 0.0625 74 H3 5.0813 2.5234 -0.1114 H 1 noname 0.0596 75 H4 6.5490 4.0151 3.0137 H 1 noname 0.0439 76 H5 8.0805 3.8921 2.1247 H 1 noname 0.0439 77 H6 9.0106 1.5816 1.4871 H 1 noname 0.0235 78 H7 7.8597 0.2896 1.1371 H 1 noname 0.0235 79 H8 7.8660 1.7568 0.1608 H 1 noname 0.0235 80 H9 2.9955 10.5852 -4.4819 H 1 noname 0.0569 81 H10 5.5480 4.0872 -1.4471 H 1 noname 0.0591 82 H11 1.4674 9.8182 -1.9488 H 1 noname 0.0314 83 H12 2.1207 11.3917 -2.4375 H 1 noname 0.0314 84 H13 -0.5524 10.2943 -2.8030 H 1 noname 0.0614 85 H14 -0.7184 10.0752 -5.0130 H 1 noname 0.0462 86 H15 0.4799 11.2640 -5.4585 H 1 noname 0.0462 87 H16 4.2459 0.5108 1.1164 H 1 noname 0.2105 88 H17 4.1407 5.1143 -0.2072 H 1 noname 0.1338 89 H18 1.9475 5.9398 -0.4507 H 1 noname 0.0806 90 H19 5.4989 7.4362 -3.9810 H 1 noname 0.0595 91 H20 6.9038 5.9517 -2.9357 H 1 noname 0.1319 92 H21 0.1350 7.5424 -7.4133 H 1 noname 0.0594 93 H22 6.8261 3.5585 -3.3180 H 1 noname 0.0585 94 H23 7.3225 2.6971 -1.8894 H 1 noname 0.0585 95 H24 2.3193 3.3035 -1.9736 H 1 noname 0.0642 96 H25 4.8900 9.9686 -3.1873 H 1 noname 0.1319 97 H26 0.3056 4.4489 -2.9048 H 1 noname 0.0315 98 H27 1.1862 5.9280 -3.0151 H 1 noname 0.0315 99 H28 7.7873 7.8130 -3.1660 H 1 noname 0.0653 100 H29 0.8820 3.8900 -5.0080 H 1 noname 0.0567 101 H30 -1.1204 7.7171 -4.6325 H 1 noname 0.0619 102 H31 -0.0164 5.4942 -6.0807 H 1 noname 0.1319 103 H32 -0.1546 12.4410 -2.2873 H 1 noname 0.2104 104 H33 6.6850 10.3498 -4.6147 H 1 noname 0.0680 105 H34 0.2328 4.4976 -0.3163 H 1 noname 0.2123 106 H35 2.4868 2.5996 -4.1560 H 1 noname 0.1318 107 H36 -2.0152 9.5394 -6.5027 H 1 noname 0.0257 108 H37 -3.1971 8.4506 -5.7509 H 1 noname 0.0257 109 H38 -2.5095 8.1135 -7.3534 H 1 noname 0.0257 110 H39 9.0917 3.5595 -3.0475 H 1 noname 0.2101 111 H40 4.0775 4.5991 -1.9439 H 1 noname 0.2106 112 H41 6.6860 10.1817 -2.0187 H 1 noname 0.2106 113 H42 -1.9701 6.1628 -6.8670 H 1 noname 0.2105 114 H43 7.3689 9.0551 -6.4468 H 1 noname 0.2110 115 H44 3.9129 4.9343 -6.4886 H 1 noname 0.0361 116 H45 5.0541 3.6580 -6.9745 H 1 noname 0.0361 117 H46 5.5173 5.5883 -4.7168 H 1 noname 0.0271 118 H47 6.5482 4.1867 -5.1731 H 1 noname 0.0271 119 H48 9.8144 8.7866 -3.1200 H 1 noname 0.0627 120 H49 8.4590 11.0244 -6.4415 H 1 noname 0.0627 121 H50 5.8018 6.3596 -7.1581 H 1 noname 0.0267 122 H51 7.2327 6.4960 -6.1295 H 1 noname 0.0267 123 H52 6.7605 4.1694 -8.0060 H 1 noname 0.0266 124 H53 8.1862 4.4347 -7.0531 H 1 noname 0.0266 125 H54 7.1174 6.3648 -9.1739 H 1 noname 0.0266 126 H55 8.6412 6.5793 -8.3261 H 1 noname 0.0266 127 H56 7.7916 4.2405 -10.1260 H 1 noname 0.0266 128 H57 9.3199 4.2354 -9.2057 H 1 noname 0.0266 129 H58 8.5155 6.2868 -11.2870 H 1 noname 0.0266 130 H59 10.0288 6.3206 -10.3659 H 1 noname 0.0266 131 H60 9.0890 4.1390 -12.2704 H 1 noname 0.0266 132 H61 10.5835 4.0118 -11.2856 H 1 noname 0.0266 133 H62 9.9559 6.3064 -13.1790 H 1 noname 0.0266 134 H63 11.4378 6.0981 -12.2838 H 1 noname 0.0266 135 H64 10.3970 4.1007 -14.3550 H 1 noname 0.0269 136 H65 11.8975 4.0069 -13.4472 H 1 noname 0.0269 137 H66 12.7227 6.0791 -14.5838 H 1 noname 0.0300 138 H67 12.0003 9.7357 -3.3519 H 1 noname 0.0650 139 H68 10.6770 11.9693 -6.7524 H 1 noname 0.0650 140 H69 10.1854 6.7546 -15.2360 H 1 noname 0.0266 141 H70 10.3986 5.6114 -16.4993 H 1 noname 0.0266 142 H71 13.1624 4.8376 -16.6960 H 1 noname 0.0233 143 H72 11.8530 3.7063 -16.2786 H 1 noname 0.0233 144 H73 13.3014 3.8101 -15.2492 H 1 noname 0.0233 145 H74 10.6474 7.9017 -17.3436 H 1 noname 0.0230 146 H75 12.0431 8.1567 -16.2688 H 1 noname 0.0230 147 H76 12.1386 6.9598 -17.5828 H 1 noname 0.0230 148 H77 13.3050 11.1263 -4.4604 H 1 noname 0.2181 @BOND 1 25 1 1 2 1 87 1 3 2 29 2 4 3 30 2 5 34 4 1 6 4 103 1 7 36 5 1 8 5 105 1 9 6 41 1 10 6 110 1 11 42 7 1 12 7 111 1 13 8 37 2 14 9 38 2 15 45 10 1 16 10 112 1 17 11 43 2 18 47 12 1 19 12 113 1 20 13 49 1 21 13 114 1 22 14 48 2 23 15 52 2 24 16 69 1 25 16 148 1 26 17 26 1 27 17 27 1 28 17 30 1 29 18 31 1 30 18 35 1 31 18 38 1 32 19 29 1 33 19 36 1 34 19 88 1 35 20 32 1 36 20 43 1 37 20 91 1 38 21 37 1 39 21 39 1 40 21 96 1 41 22 40 1 42 22 48 1 43 22 102 1 44 46 23 1 45 23 52 1 46 23 106 1 47 24 25 1 48 24 27 1 49 24 28 1 50 24 72 1 51 25 26 1 52 25 73 1 53 26 29 1 54 26 74 1 55 27 75 1 56 27 76 1 57 28 77 1 58 28 78 1 59 28 79 1 60 30 32 1 61 31 33 1 62 31 37 1 63 31 80 1 64 32 41 1 65 32 81 1 66 33 34 1 67 33 82 1 68 33 83 1 69 34 35 1 70 34 84 1 71 35 85 1 72 35 86 1 73 36 42 1 74 36 89 1 75 38 40 1 76 39 43 1 77 39 45 1 78 39 90 1 79 40 47 1 80 40 92 1 81 41 93 1 82 41 94 1 83 42 44 1 84 42 95 1 85 44 46 1 86 44 97 1 87 44 98 1 88 45 49 1 89 45 99 1 90 46 48 1 91 46 100 1 92 47 50 1 93 47 101 1 94 49 51 1 95 49 104 1 96 50 107 1 97 50 108 1 98 50 109 1 99 51 55 2 100 51 56 1 101 52 53 1 102 53 54 1 103 53 115 1 104 53 116 1 105 54 57 1 106 54 117 1 107 54 118 1 108 55 66 1 109 55 119 1 110 56 67 2 111 56 120 1 112 57 58 1 113 57 121 1 114 57 122 1 115 58 59 1 116 58 123 1 117 58 124 1 118 59 60 1 119 59 125 1 120 59 126 1 121 60 61 1 122 60 127 1 123 60 128 1 124 61 62 1 125 61 129 1 126 61 130 1 127 62 63 1 128 62 131 1 129 62 132 1 130 63 64 1 131 63 133 1 132 63 134 1 133 64 65 1 134 64 135 1 135 64 136 1 136 65 68 1 137 65 70 1 138 65 137 1 139 66 69 2 140 66 138 1 141 67 69 1 142 67 139 1 143 68 71 1 144 68 140 1 145 68 141 1 146 70 142 1 147 70 143 1 148 70 144 1 149 71 145 1 150 71 146 1 151 71 147 1 @SUBSTRUCTURE 1 noname 1