@MOLECULE DB03831 65 64 1 SMALL USER_CHARGES @ATOM 1 O1 9.7403 -4.5436 -0.0716 O.2 1 noname -0.2427 2 C1 8.4983 -4.6823 -0.1006 C.2 1 noname 0.1562 3 O2 7.6971 -3.5961 -0.0775 O.3 1 noname -0.1982 4 C2 7.9143 -6.0192 -0.1595 C.3 1 noname 0.1624 5 C3 6.2862 -3.7537 -0.1105 C.3 1 noname 0.0565 6 O3 8.3159 -6.7618 0.9823 O.3 1 noname -0.3802 7 C4 8.3954 -6.7306 -1.4257 C.3 1 noname 0.0788 8 C5 5.6183 -2.3776 -0.0746 C.3 1 noname -0.0289 9 O4 7.8274 -8.0308 -1.4829 O.3 1 noname -0.3930 10 C6 4.0982 -2.5475 -0.1101 C.3 1 noname -0.0511 11 C7 3.4303 -1.1714 -0.0741 C.3 1 noname -0.0532 12 C8 1.9102 -1.3412 -0.1097 C.3 1 noname -0.0533 13 C9 1.2423 0.0348 -0.0737 C.3 1 noname -0.0530 14 C10 -0.2778 -0.1350 -0.1092 C.3 1 noname -0.0498 15 C11 -0.9457 1.2411 -0.0733 C.3 1 noname -0.0350 16 C12 -2.3665 1.0823 -0.1065 C.2 1 noname -0.0885 17 C13 -3.1559 2.1525 -0.0838 C.2 1 noname -0.0885 18 C14 -2.5839 3.4618 -0.0261 C.3 1 noname -0.0350 19 C15 -3.7016 4.5065 -0.0107 C.3 1 noname -0.0498 20 C16 -3.0896 5.9074 0.0510 C.3 1 noname -0.0530 21 C17 -4.2073 6.9520 0.0665 C.3 1 noname -0.0533 22 C18 -3.5953 8.3529 0.1281 C.3 1 noname -0.0533 23 C19 -4.7131 9.3976 0.1436 C.3 1 noname -0.0535 24 C20 -4.1011 10.7985 0.2052 C.3 1 noname -0.0561 25 C21 -5.2188 11.8431 0.2207 C.3 1 noname -0.0654 26 H1 6.8289 -5.9324 -0.1109 H 1 noname 0.0735 27 H2 6.0671 -4.2103 -1.0757 H 1 noname 0.0573 28 H3 6.0305 -4.2773 0.8106 H 1 noname 0.0573 29 H4 8.2493 -7.7006 0.7931 H 1 noname 0.2113 30 H5 7.9907 -6.1983 -2.2865 H 1 noname 0.0596 31 H6 9.4706 -6.8866 -1.3375 H 1 noname 0.0596 32 H7 5.8629 -1.9343 0.8907 H 1 noname 0.0290 33 H8 5.8995 -1.8672 -0.9957 H 1 noname 0.0290 34 H9 7.6848 -8.3572 -0.5915 H 1 noname 0.2101 35 H10 3.8536 -2.9908 -1.0753 H 1 noname 0.0267 36 H11 3.8170 -3.0579 0.8110 H 1 noname 0.0267 37 H12 3.6749 -0.7281 0.8911 H 1 noname 0.0266 38 H13 3.7115 -0.6610 -0.9953 H 1 noname 0.0266 39 H14 1.6656 -1.7846 -1.0749 H 1 noname 0.0266 40 H15 1.6290 -1.8516 0.8115 H 1 noname 0.0266 41 H16 1.4869 0.4782 0.8915 H 1 noname 0.0267 42 H17 1.5235 0.5452 -0.9948 H 1 noname 0.0267 43 H18 -0.5224 -0.5784 -1.0745 H 1 noname 0.0270 44 H19 -0.5590 -0.6454 0.8119 H 1 noname 0.0270 45 H20 -0.7242 1.6964 0.8919 H 1 noname 0.0309 46 H21 -0.6876 1.7635 -0.9944 H 1 noname 0.0309 47 H22 -2.8642 0.1136 -0.1506 H 1 noname 0.0572 48 H23 -4.2291 1.9639 -0.1113 H 1 noname 0.0572 49 H24 -2.0639 3.5126 0.9305 H 1 noname 0.0309 50 H25 -2.0273 3.5797 -0.9559 H 1 noname 0.0309 51 H26 -4.2169 4.4301 -0.9681 H 1 noname 0.0270 52 H27 -4.2535 4.3630 0.9183 H 1 noname 0.0270 53 H28 -2.5743 5.9837 1.0085 H 1 noname 0.0267 54 H29 -2.5377 6.0508 -0.8779 H 1 noname 0.0267 55 H30 -4.7227 6.8756 -0.8910 H 1 noname 0.0266 56 H31 -4.7593 6.8086 0.9954 H 1 noname 0.0266 57 H32 -3.0800 8.4293 1.0856 H 1 noname 0.0266 58 H33 -3.0434 8.4963 -0.8008 H 1 noname 0.0266 59 H34 -5.2284 9.3212 -0.8139 H 1 noname 0.0266 60 H35 -5.2650 9.2541 1.0725 H 1 noname 0.0266 61 H36 -3.5857 10.8748 1.1627 H 1 noname 0.0264 62 H37 -3.5492 10.9419 -0.7237 H 1 noname 0.0264 63 H38 -5.4767 12.0841 1.2520 H 1 noname 0.0230 64 H39 -4.8804 12.7449 -0.2894 H 1 noname 0.0230 65 H40 -6.0957 11.4445 -0.2894 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 8 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 2 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 4 26 1 26 5 27 1 27 5 28 1 28 6 29 1 29 7 30 1 30 7 31 1 31 8 32 1 32 8 33 1 33 9 34 1 34 10 35 1 35 10 36 1 36 11 37 1 37 11 38 1 38 12 39 1 39 12 40 1 40 13 41 1 41 13 42 1 42 14 43 1 43 14 44 1 44 15 45 1 45 15 46 1 46 16 47 1 47 17 48 1 48 18 49 1 49 18 50 1 50 19 51 1 51 19 52 1 52 20 53 1 53 20 54 1 54 21 55 1 55 21 56 1 56 22 57 1 57 22 58 1 58 23 59 1 59 23 60 1 60 24 61 1 61 24 62 1 62 25 63 1 63 25 64 1 64 25 65 1 @SUBSTRUCTURE 1 noname 1