@MOLECULE DB01707 72 71 1 SMALL USER_CHARGES @ATOM 1 P1 3.4554 -0.6901 -3.0596 P 1 noname 0.0211 2 O1 3.0204 -1.9198 -3.6696 O.2 1 noname -0.1950 3 O2 3.5286 -0.8726 -1.5322 O.3 1 noname -0.1515 4 O3 4.8479 -0.3140 -3.5990 O.3 1 noname -0.1489 5 O4 2.4548 0.4315 -3.3952 O.3 1 noname -0.1634 6 C1 3.9575 0.3401 -0.9306 C.3 1 noname 0.0907 7 C2 4.7804 -0.1457 -5.0073 C.3 1 noname 0.1103 8 C3 4.0303 0.1588 0.5869 C.3 1 noname 0.1024 9 C4 6.1640 0.2279 -5.5432 C.3 1 noname 0.0147 10 O5 2.7462 -0.1880 1.0842 O.3 1 noname -0.3881 11 C5 4.4925 1.4653 1.2350 C.3 1 noname 0.0847 12 N1 6.0945 0.4012 -6.9933 N.4 1 noname 0.0080 13 O6 4.5600 1.2971 2.6434 O.3 1 noname -0.2051 14 C6 7.4165 0.7582 -7.5053 C.3 1 noname -0.0214 15 C7 5.1446 1.4659 -7.3119 C.3 1 noname -0.0214 16 C8 5.6528 -0.8473 -7.6126 C.3 1 noname -0.0214 17 C9 4.9470 2.3250 3.4282 C.2 1 noname 0.1406 18 O7 5.7450 3.1809 2.9887 O.2 1 noname -0.2540 19 C10 4.4336 2.4371 4.7904 C.3 1 noname 0.0337 20 C11 2.9086 2.5548 4.7525 C.3 1 noname -0.0439 21 C12 2.3705 2.6722 6.1799 C.3 1 noname -0.0528 22 C13 0.8455 2.7899 6.1420 C.3 1 noname -0.0533 23 C14 0.3074 2.9073 7.5695 C.3 1 noname -0.0533 24 C15 -1.2176 3.0250 7.5316 C.3 1 noname -0.0533 25 C16 -1.7557 3.1424 8.9590 C.3 1 noname -0.0533 26 C17 -3.2807 3.2601 8.9211 C.3 1 noname -0.0533 27 C18 -3.8187 3.3775 10.3486 C.3 1 noname -0.0535 28 C19 -5.3437 3.4952 10.3107 C.3 1 noname -0.0561 29 C20 -5.8818 3.6126 11.7381 C.3 1 noname -0.0654 30 H1 2.1156 0.8117 -2.5816 H 1 noname 0.2283 31 H2 4.9697 0.5057 -1.2998 H 1 noname 0.0605 32 H3 3.1731 1.0653 -1.1468 H 1 noname 0.0605 33 H4 4.5177 -1.1260 -5.4051 H 1 noname 0.0645 34 H5 4.1158 0.7033 -5.1672 H 1 noname 0.0645 35 H6 4.6817 -0.6721 0.8577 H 1 noname 0.0649 36 H7 6.4212 1.2057 -5.1360 H 1 noname 0.0965 37 H8 6.8231 -0.6235 -5.3739 H 1 noname 0.0965 38 H9 2.7629 -0.1835 2.0441 H 1 noname 0.2106 39 H10 5.5169 1.6568 0.9156 H 1 noname 0.0601 40 H11 3.7203 2.2164 1.0686 H 1 noname 0.0601 41 H12 8.0925 0.9408 -6.6700 H 1 noname 0.0902 42 H13 7.8033 -0.0592 -8.1139 H 1 noname 0.0902 43 H14 7.3393 1.6592 -8.1139 H 1 noname 0.0902 44 H15 4.7594 1.8976 -6.3881 H 1 noname 0.0902 45 H16 5.6472 2.2394 -7.8925 H 1 noname 0.0902 46 H17 4.3189 1.0545 -7.8925 H 1 noname 0.0902 47 H18 5.3979 -1.5681 -6.8356 H 1 noname 0.0902 48 H19 4.7766 -0.6556 -8.2320 H 1 noname 0.0902 49 H20 6.4547 -1.2492 -8.2320 H 1 noname 0.0902 50 H21 4.6790 1.4955 5.2816 H 1 noname 0.0372 51 H22 4.8265 3.3751 5.1826 H 1 noname 0.0372 52 H23 2.6779 3.4946 4.2510 H 1 noname 0.0272 53 H24 2.5304 1.6151 4.3499 H 1 noname 0.0272 54 H25 2.6012 1.7323 6.6815 H 1 noname 0.0267 55 H26 2.7487 3.6119 6.5825 H 1 noname 0.0267 56 H27 0.6148 3.7297 5.6405 H 1 noname 0.0266 57 H28 0.4673 1.8502 5.7395 H 1 noname 0.0266 58 H29 0.5381 1.9674 8.0710 H 1 noname 0.0266 59 H30 0.6856 3.8470 7.9720 H 1 noname 0.0266 60 H31 -1.4483 3.9648 7.0301 H 1 noname 0.0266 61 H32 -1.5958 2.0853 7.1290 H 1 noname 0.0266 62 H33 -1.5250 2.2025 9.4606 H 1 noname 0.0266 63 H34 -1.3775 4.0821 9.3616 H 1 noname 0.0266 64 H35 -3.5114 4.2000 8.4196 H 1 noname 0.0266 65 H36 -3.6589 2.3204 8.5186 H 1 noname 0.0266 66 H37 -3.5880 2.4376 10.8501 H 1 noname 0.0266 67 H38 -3.4405 4.3172 10.7511 H 1 noname 0.0266 68 H39 -5.5744 4.4351 9.8092 H 1 noname 0.0264 69 H40 -5.7219 2.5555 9.9081 H 1 noname 0.0264 70 H41 -6.0374 2.6158 12.1509 H 1 noname 0.0230 71 H42 -5.1629 4.1528 12.3541 H 1 noname 0.0230 72 H43 -6.8285 4.1528 11.7263 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 2 18 17 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 5 30 1 30 6 31 1 31 6 32 1 32 7 33 1 33 7 34 1 34 8 35 1 35 9 36 1 36 9 37 1 37 10 38 1 38 11 39 1 39 11 40 1 40 14 41 1 41 14 42 1 42 14 43 1 43 15 44 1 44 15 45 1 45 15 46 1 46 16 47 1 47 16 48 1 48 16 49 1 49 19 50 1 50 19 51 1 51 20 52 1 52 20 53 1 53 21 54 1 54 21 55 1 55 22 56 1 56 22 57 1 57 23 58 1 58 23 59 1 59 24 60 1 60 24 61 1 61 25 62 1 62 25 63 1 63 26 64 1 64 26 65 1 65 27 66 1 66 27 67 1 67 28 68 1 68 28 69 1 69 29 70 1 70 29 71 1 71 29 72 1 @SUBSTRUCTURE 1 noname 1