@MOLECULE DB02043 124 123 1 SMALL USER_CHARGES @ATOM 1 P1 3.1149 -2.9371 0.5030 P 1 noname 0.0201 2 O1 4.4909 -3.3254 0.3318 O.2 1 noname -0.1952 3 O2 3.0182 -1.4013 0.5611 O.3 1 noname -0.1516 4 O3 2.2827 -3.4594 -0.6829 O.3 1 noname -0.1516 5 O4 2.5720 -3.5356 1.8141 O.3 1 noname -0.1636 6 C1 1.6612 -1.0185 0.7300 C.3 1 noname 0.0916 7 C2 2.3719 -4.8756 -0.7364 C.3 1 noname 0.0907 8 C3 1.5652 0.5074 0.7876 C.3 1 noname 0.1155 9 C4 1.5452 -5.3945 -1.9146 C.3 1 noname 0.1015 10 O5 2.0657 1.0592 -0.4212 O.3 1 noname -0.2012 11 C5 0.1031 0.9199 0.9696 C.3 1 noname 0.0856 12 O6 1.6343 -6.8107 -1.9682 O.3 1 noname -0.3882 13 C6 2.0845 -4.7999 -3.2172 C.3 1 noname 0.0715 14 C7 3.1194 1.9027 -0.3928 C.2 1 noname 0.1422 15 O7 0.0140 2.3361 1.0231 O.3 1 noname -0.2051 16 O8 1.3172 -5.2815 -4.3107 O.3 1 noname -0.3935 17 O9 3.5600 2.3884 -1.4570 O.2 1 noname -0.2537 18 C8 3.7443 2.2476 0.8808 C.3 1 noname 0.0337 19 C9 -1.1874 2.9313 1.1805 C.2 1 noname 0.1407 20 C10 5.2135 1.8208 0.8602 C.3 1 noname -0.0439 21 O10 -1.2659 4.1780 1.2276 O.2 1 noname -0.2540 22 C11 -2.3951 2.1190 1.2956 C.3 1 noname 0.0337 23 C12 5.8683 2.1822 2.1949 C.3 1 noname -0.0528 24 C13 -3.3574 2.4720 0.1597 C.3 1 noname -0.0439 25 C14 7.3375 1.7555 2.1742 C.3 1 noname -0.0533 26 C15 -4.6230 1.6207 0.2803 C.3 1 noname -0.0528 27 C16 7.9923 2.1169 3.5090 C.3 1 noname -0.0533 28 C17 -5.5852 1.9737 -0.8556 C.3 1 noname -0.0533 29 C18 9.4614 1.6901 3.4883 C.3 1 noname -0.0533 30 C19 -6.8508 1.1224 -0.7350 C.3 1 noname -0.0533 31 C20 10.1163 2.0515 4.8230 C.3 1 noname -0.0533 32 C21 -7.8131 1.4754 -1.8709 C.3 1 noname -0.0533 33 C22 11.5854 1.6248 4.8024 C.3 1 noname -0.0533 34 C23 -9.0787 0.6241 -1.7503 C.3 1 noname -0.0533 35 C24 12.2403 1.9862 6.1371 C.3 1 noname -0.0533 36 C25 -10.0409 0.9771 -2.8862 C.3 1 noname -0.0533 37 C26 13.7094 1.5594 6.1165 C.3 1 noname -0.0533 38 C27 -11.3065 0.1258 -2.7655 C.3 1 noname -0.0533 39 C28 14.3643 1.9208 7.4512 C.3 1 noname -0.0533 40 C29 -12.2688 0.4788 -3.9015 C.3 1 noname -0.0533 41 C30 15.8334 1.4941 7.4305 C.3 1 noname -0.0533 42 C31 -13.5344 -0.3725 -3.7808 C.3 1 noname -0.0533 43 C32 16.4883 1.8555 8.7652 C.3 1 noname -0.0535 44 C33 -14.4966 -0.0195 -4.9167 C.3 1 noname -0.0533 45 C34 17.9574 1.4287 8.7446 C.3 1 noname -0.0561 46 C35 -15.7622 -0.8708 -4.7961 C.3 1 noname -0.0535 47 C36 18.6123 1.7901 10.0793 C.3 1 noname -0.0654 48 C37 -16.7245 -0.5178 -5.9320 C.3 1 noname -0.0561 49 C38 -17.9901 -1.3690 -5.8114 C.3 1 noname -0.0654 50 H1 2.5938 -4.4939 1.7615 H 1 noname 0.2283 51 H2 1.1497 -1.3551 -0.1718 H 1 noname 0.0605 52 H3 1.3669 -1.4123 1.7028 H 1 noname 0.0605 53 H4 3.4207 -5.0935 -0.9379 H 1 noname 0.0605 54 H5 1.9084 -5.2311 0.1838 H 1 noname 0.0605 55 H6 2.1954 0.9164 1.5774 H 1 noname 0.0659 56 H7 0.4856 -5.1740 -1.7852 H 1 noname 0.0649 57 H8 -0.4442 0.6278 0.0734 H 1 noname 0.0601 58 H9 -0.2270 0.5706 1.9479 H 1 noname 0.0601 59 H10 1.6565 -7.1639 -1.0758 H 1 noname 0.2106 60 H11 1.9133 -3.7237 -3.1934 H 1 noname 0.0591 61 H12 3.0907 -5.1884 -3.3745 H 1 noname 0.0591 62 H13 1.3206 -6.2415 -4.3058 H 1 noname 0.2101 63 H14 3.7183 3.3355 0.9426 H 1 noname 0.0372 64 H15 3.2375 1.6465 1.6358 H 1 noname 0.0372 65 H16 5.2242 0.7332 0.7887 H 1 noname 0.0272 66 H17 5.7051 2.4222 0.0955 H 1 noname 0.0272 67 H18 -2.0772 1.0868 1.1489 H 1 noname 0.0372 68 H19 -2.8679 2.4159 2.2318 H 1 noname 0.0372 69 H20 5.8575 3.2698 2.2664 H 1 noname 0.0267 70 H21 5.3767 1.5809 2.9596 H 1 noname 0.0267 71 H22 -3.6592 3.5080 0.3135 H 1 noname 0.0272 72 H23 -2.8684 2.1790 -0.7694 H 1 noname 0.0272 73 H24 7.3482 0.6679 2.1027 H 1 noname 0.0266 74 H25 7.8291 2.3568 1.4095 H 1 noname 0.0266 75 H26 -4.3211 0.5847 0.1265 H 1 noname 0.0267 76 H27 -5.1119 1.9138 1.2094 H 1 noname 0.0267 77 H28 7.9815 3.2045 3.5805 H 1 noname 0.0266 78 H29 7.5007 1.5155 4.2737 H 1 noname 0.0266 79 H30 -5.8870 3.0097 -0.7018 H 1 noname 0.0266 80 H31 -5.0963 1.6807 -1.7847 H 1 noname 0.0266 81 H32 9.4722 0.6025 3.4168 H 1 noname 0.0266 82 H33 9.9531 2.2915 2.7236 H 1 noname 0.0266 83 H34 -6.5490 0.0864 -0.8888 H 1 noname 0.0266 84 H35 -7.3397 1.4155 0.1941 H 1 noname 0.0266 85 H36 10.1055 3.1391 4.8945 H 1 noname 0.0266 86 H37 9.6247 1.4502 5.5877 H 1 noname 0.0266 87 H38 -8.1149 2.5114 -1.7171 H 1 noname 0.0266 88 H39 -7.3241 1.1824 -2.8000 H 1 noname 0.0266 89 H40 11.5962 0.5372 4.7309 H 1 noname 0.0266 90 H41 12.0771 2.2261 4.0377 H 1 noname 0.0266 91 H42 -8.7768 -0.4119 -1.9040 H 1 noname 0.0266 92 H43 -9.5676 0.9172 -0.8212 H 1 noname 0.0266 93 H44 12.2295 3.0738 6.2086 H 1 noname 0.0266 94 H45 11.7487 1.3848 6.9018 H 1 noname 0.0266 95 H46 -10.3427 2.0131 -2.7324 H 1 noname 0.0266 96 H47 -9.5520 0.6841 -3.8152 H 1 noname 0.0266 97 H48 13.7202 0.4718 6.0450 H 1 noname 0.0266 98 H49 14.2011 2.1608 5.3517 H 1 noname 0.0266 99 H50 -11.0047 -0.9102 -2.9193 H 1 noname 0.0266 100 H51 -11.7954 0.4189 -1.8365 H 1 noname 0.0266 101 H52 14.3535 3.0084 7.5227 H 1 noname 0.0266 102 H53 13.8727 1.3195 8.2159 H 1 noname 0.0266 103 H54 -12.5706 1.5148 -3.7477 H 1 noname 0.0266 104 H55 -11.7798 0.1858 -4.8305 H 1 noname 0.0266 105 H56 15.8442 0.4065 7.3590 H 1 noname 0.0266 106 H57 16.3250 2.0954 6.6658 H 1 noname 0.0266 107 H58 -13.2325 -1.4085 -3.9346 H 1 noname 0.0266 108 H59 -14.0233 -0.0794 -2.8517 H 1 noname 0.0266 109 H60 16.4775 2.9431 8.8367 H 1 noname 0.0266 110 H61 15.9967 1.2541 9.5300 H 1 noname 0.0266 111 H62 -14.7984 1.0166 -4.7629 H 1 noname 0.0266 112 H63 -14.0077 -0.3125 -5.8458 H 1 noname 0.0266 113 H64 17.9682 0.3411 8.6731 H 1 noname 0.0264 114 H65 18.4490 2.0301 7.9799 H 1 noname 0.0264 115 H66 -15.4604 -1.9068 -4.9499 H 1 noname 0.0266 116 H67 -16.2511 -0.5777 -3.8670 H 1 noname 0.0266 117 H68 18.8747 0.8774 10.6142 H 1 noname 0.0230 118 H69 19.5133 2.3752 9.8953 H 1 noname 0.0230 119 H70 17.9153 2.3752 10.6793 H 1 noname 0.0230 120 H71 -17.0263 0.5183 -5.7782 H 1 noname 0.0264 121 H72 -16.2355 -0.8108 -6.8611 H 1 noname 0.0264 122 H73 -18.2234 -1.5260 -4.7583 H 1 noname 0.0230 123 H74 -18.8209 -0.8553 -6.2949 H 1 noname 0.0230 124 H75 -17.8275 -2.3323 -6.2949 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 9 13 1 13 10 14 1 14 11 15 1 15 13 16 1 16 14 17 2 17 14 18 1 18 15 19 1 19 18 20 1 20 19 21 2 21 19 22 1 22 20 23 1 23 22 24 1 24 23 25 1 25 24 26 1 26 25 27 1 27 26 28 1 28 27 29 1 29 28 30 1 30 29 31 1 31 30 32 1 32 31 33 1 33 32 34 1 34 33 35 1 35 34 36 1 36 35 37 1 37 36 38 1 38 37 39 1 39 38 40 1 40 39 41 1 41 40 42 1 42 41 43 1 43 42 44 1 44 43 45 1 45 44 46 1 46 45 47 1 47 46 48 1 48 48 49 1 49 5 50 1 50 6 51 1 51 6 52 1 52 7 53 1 53 7 54 1 54 8 55 1 55 9 56 1 56 11 57 1 57 11 58 1 58 12 59 1 59 13 60 1 60 13 61 1 61 16 62 1 62 18 63 1 63 18 64 1 64 20 65 1 65 20 66 1 66 22 67 1 67 22 68 1 68 23 69 1 69 23 70 1 70 24 71 1 71 24 72 1 72 25 73 1 73 25 74 1 74 26 75 1 75 26 76 1 76 27 77 1 77 27 78 1 78 28 79 1 79 28 80 1 80 29 81 1 81 29 82 1 82 30 83 1 83 30 84 1 84 31 85 1 85 31 86 1 86 32 87 1 87 32 88 1 88 33 89 1 89 33 90 1 90 34 91 1 91 34 92 1 92 35 93 1 93 35 94 1 94 36 95 1 95 36 96 1 96 37 97 1 97 37 98 1 98 38 99 1 99 38 100 1 100 39 101 1 101 39 102 1 102 40 103 1 103 40 104 1 104 41 105 1 105 41 106 1 106 42 107 1 107 42 108 1 108 43 109 1 109 43 110 1 110 44 111 1 111 44 112 1 112 45 113 1 113 45 114 1 114 46 115 1 115 46 116 1 116 47 117 1 117 47 118 1 118 47 119 1 119 48 120 1 120 48 121 1 121 49 122 1 122 49 123 1 123 49 124 1 @SUBSTRUCTURE 1 noname 1