@MOLECULE DB04263 74 76 1 SMALL USER_CHARGES @ATOM 1 O1 6.7763 4.2379 1.5140 O.3 1 noname -0.3420 2 C1 7.7998 3.6533 0.6558 C.3 1 noname 0.1761 3 C2 6.6867 3.8738 2.9207 C.3 1 noname 0.1148 4 O2 7.5303 3.9324 -0.7413 O.3 1 noname -0.3431 5 C3 8.0666 2.1447 0.9504 C.3 1 noname 0.0849 6 C4 7.8204 2.9703 3.4862 C.3 1 noname 0.1104 7 C5 6.5407 5.1603 3.7463 C.3 1 noname 0.0802 8 C6 7.4823 5.3477 -1.0567 C.3 1 noname 0.1044 9 N1 6.9544 1.2937 0.5138 N.3 1 noname -0.3212 10 C7 8.2894 1.8828 2.4728 C.3 1 noname 0.1026 11 O3 7.3875 2.3235 4.6782 O.3 1 noname -0.3874 12 O4 6.4512 4.8306 5.1246 O.3 1 noname -0.3905 13 C8 5.2733 5.9014 3.3159 C.3 1 noname -0.0363 14 C9 8.9137 5.9959 -0.9836 C.3 1 noname 0.1096 15 C10 6.7222 5.5472 -2.4121 C.3 1 noname 0.0350 16 O5 9.6750 1.6598 2.6922 O.3 1 noname -0.3884 17 O6 8.9012 7.3244 -0.4767 O.3 1 noname -0.3875 18 C11 9.6889 5.9098 -2.3361 C.3 1 noname 0.1044 19 N2 5.4333 6.1368 -2.0577 N.3 1 noname -0.3253 20 C12 7.3541 6.4993 -3.4694 C.3 1 noname -0.0174 21 O7 10.1269 4.5755 -2.6601 O.3 1 noname -0.3421 22 C13 8.9152 6.4614 -3.5629 C.3 1 noname 0.0350 23 C14 10.9566 3.9172 -1.6894 C.3 1 noname 0.1854 24 N3 9.4486 7.8010 -3.7848 N.3 1 noname -0.3253 25 O8 11.2077 2.5549 -2.1130 O.3 1 noname -0.3468 26 C15 12.2125 4.6798 -1.1109 C.3 1 noname 0.1230 27 C16 12.4365 2.2786 -2.8365 C.3 1 noname 0.0801 28 O9 12.5448 5.7623 -1.9677 O.3 1 noname -0.3860 29 C17 13.4555 3.7889 -0.9016 C.3 1 noname 0.0689 30 C18 13.6977 2.7925 -2.0702 C.3 1 noname 0.1033 31 N4 13.3181 3.0471 0.3507 N.3 1 noname -0.3119 32 O10 14.4495 1.6839 -1.5988 O.3 1 noname -0.3859 33 C19 14.5047 3.5126 -3.1524 C.3 1 noname -0.0321 34 C20 13.1996 3.9876 1.4637 C.3 1 noname -0.0159 35 H1 8.7045 4.2218 0.8710 H 1 noname 0.0940 36 H2 5.7911 3.2526 2.9338 H 1 noname 0.0660 37 H3 8.9323 1.8484 0.3580 H 1 noname 0.0544 38 H4 8.6571 3.6037 3.7809 H 1 noname 0.0656 39 H5 7.4212 5.7966 3.6574 H 1 noname 0.0625 40 H6 6.8939 5.8121 -0.2655 H 1 noname 0.0649 41 H7 6.0400 1.6954 0.3635 H 1 noname 0.1189 42 H8 7.1030 0.3061 0.3635 H 1 noname 0.1189 43 H9 7.7309 0.9763 2.7060 H 1 noname 0.0647 44 H10 7.4306 1.3718 4.5596 H 1 noname 0.2106 45 H11 6.4447 3.8759 5.2255 H 1 noname 0.2105 46 H12 4.7227 6.2234 4.1998 H 1 noname 0.0257 47 H13 5.5464 6.7727 2.7206 H 1 noname 0.0257 48 H14 4.6478 5.2362 2.7206 H 1 noname 0.0257 49 H15 9.4822 5.4908 -0.2027 H 1 noname 0.0656 50 H16 6.6469 4.5692 -2.8875 H 1 noname 0.0491 51 H17 9.8491 1.6318 3.6359 H 1 noname 0.2106 52 H18 8.9014 7.3008 0.4830 H 1 noname 0.2106 53 H19 10.6020 6.4823 -2.1730 H 1 noname 0.0649 54 H20 5.3517 7.1361 -1.9352 H 1 noname 0.1187 55 H21 4.6239 5.5453 -1.9352 H 1 noname 0.1187 56 H22 6.9946 6.1397 -4.4335 H 1 noname 0.0300 57 H23 7.1054 7.5069 -3.1362 H 1 noname 0.0300 58 H24 9.1131 5.8173 -4.4197 H 1 noname 0.0491 59 H25 10.2615 3.8569 -0.8519 H 1 noname 0.0951 60 H26 10.4459 7.9410 -3.8617 H 1 noname 0.1187 61 H27 8.8207 8.5883 -3.8617 H 1 noname 0.1187 62 H28 11.9618 5.1277 -0.1494 H 1 noname 0.0671 63 H29 12.4978 1.1912 -2.8781 H 1 noname 0.0598 64 H30 12.3541 2.8555 -3.7577 H 1 noname 0.0598 65 H31 12.7800 6.5283 -1.4390 H 1 noname 0.2107 66 H32 14.3264 4.4371 -0.8056 H 1 noname 0.0524 67 H33 13.3068 2.0406 0.4340 H 1 noname 0.1223 68 H34 14.4503 1.6827 -0.6388 H 1 noname 0.2110 69 H35 14.9854 2.7769 -3.7971 H 1 noname 0.0261 70 H36 13.8383 4.1370 -3.7475 H 1 noname 0.0261 71 H37 15.2652 4.1370 -2.6835 H 1 noname 0.0261 72 H38 13.1002 3.4346 2.3977 H 1 noname 0.0391 73 H39 14.0902 4.6147 1.5058 H 1 noname 0.0391 74 H40 12.3202 4.6147 1.3174 H 1 noname 0.0391 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 10 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 20 1 21 18 21 1 22 18 22 1 23 20 22 1 24 23 21 1 25 22 24 1 26 23 25 1 27 23 26 1 28 25 27 1 29 26 28 1 30 26 29 1 31 27 30 1 32 29 31 1 33 29 30 1 34 30 32 1 35 30 33 1 36 31 34 1 37 2 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 10 43 1 46 11 44 1 47 12 45 1 48 13 46 1 49 13 47 1 50 13 48 1 51 14 49 1 52 15 50 1 53 16 51 1 54 17 52 1 55 18 53 1 56 19 54 1 57 19 55 1 58 20 56 1 59 20 57 1 60 22 58 1 61 23 59 1 62 24 60 1 63 24 61 1 64 26 62 1 65 27 63 1 66 27 64 1 67 28 65 1 68 29 66 1 69 31 67 1 70 32 68 1 71 33 69 1 72 33 70 1 73 33 71 1 74 34 72 1 75 34 73 1 76 34 74 1 @SUBSTRUCTURE 1 noname 1