@MOLECULE 91827245 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.9175 4.0462 0.0264 O.3 1 noname -0.3929 2 O2 2.8778 -2.3665 1.2542 O.3 1 noname -0.3866 3 O3 0.6166 -6.1630 3.6899 O.3 1 noname -0.2772 4 N1 0.2673 0.0096 -0.0627 N.3 1 noname -0.2970 5 N2 -0.2407 -4.8899 -1.6505 N.2 1 noname -0.2489 6 C1 1.3938 1.7681 1.4864 C.3 1 noname -0.0321 7 C2 1.1605 2.3383 0.0219 C.3 1 noname 0.0002 8 C3 1.6250 -0.4881 0.4147 C.3 1 noname 0.0401 9 C4 2.2417 0.4669 1.4962 C.3 1 noname -0.0314 10 C5 0.4091 1.2653 -0.8653 C.3 1 noname 0.0042 11 C6 0.0071 1.2958 2.0772 C.3 1 noname -0.0371 12 C7 -0.6743 0.2986 1.0735 C.3 1 noname -0.0011 13 C8 2.3821 2.9815 -0.7238 C.3 1 noname 0.0556 14 C9 1.5554 -1.9447 0.9163 C.3 1 noname 0.0953 15 C10 3.5852 2.0812 -1.1271 C.3 1 noname -0.0386 16 C11 0.9618 -2.9604 -0.0049 C.2 1 noname -0.0198 17 C12 0.6376 -4.2469 0.5098 C.2 1 noname 0.0116 18 C13 0.6590 -2.6971 -1.3693 C.2 1 noname -0.0214 19 C14 0.0061 -5.1893 -0.3518 C.2 1 noname 0.0247 20 C15 0.8764 -4.6457 1.8533 C.2 1 noname -0.0009 21 C16 0.0646 -3.6757 -2.1715 C.2 1 noname -0.0104 22 C17 -0.4082 -6.4352 0.1417 C.2 1 noname -0.0024 23 C18 0.4487 -5.8838 2.3596 C.2 1 noname 0.0058 24 C19 -0.2334 -6.7615 1.4991 C.2 1 noname -0.0128 25 C20 1.8528 -6.8449 3.9299 C.3 1 noname 0.0423 26 H1 1.8441 2.5183 2.1412 H 1 noname 0.0308 27 H2 0.4678 3.1585 0.1699 H 1 noname 0.0345 28 H3 2.3041 -0.5485 -0.4368 H 1 noname 0.0497 29 H4 2.1867 -0.0021 2.5039 H 1 noname 0.0286 30 H5 3.2847 0.6446 1.3155 H 1 noname 0.0286 31 H6 -0.5807 1.6512 -1.1676 H 1 noname 0.0434 32 H7 0.9115 1.0182 -1.8070 H 1 noname 0.0434 33 H8 -0.6428 2.1467 2.2886 H 1 noname 0.0282 34 H9 0.1211 0.7743 3.0324 H 1 noname 0.0282 35 H10 -1.6054 0.7361 0.7023 H 1 noname 0.0430 36 H11 -0.9759 -0.6439 1.5413 H 1 noname 0.0430 37 H12 2.0051 3.4287 -1.6397 H 1 noname 0.0600 38 H13 0.9404 -1.9315 1.8201 H 1 noname 0.0668 39 H14 3.2593 1.1808 -1.6717 H 1 noname 0.0257 40 H15 4.2175 1.7850 -0.2927 H 1 noname 0.0257 41 H16 4.2254 2.6762 -1.7784 H 1 noname 0.0257 42 H17 2.2296 4.7316 0.1578 H 1 noname 0.2104 43 H18 3.4509 -2.3113 0.4612 H 1 noname 0.2109 44 H19 0.8522 -1.7958 -1.8157 H 1 noname 0.0642 45 H20 1.3621 -4.0384 2.5075 H 1 noname 0.0657 46 H21 -0.1485 -3.4703 -3.1478 H 1 noname 0.0839 47 H22 -0.8517 -7.0991 -0.4823 H 1 noname 0.0646 48 H23 -0.6177 -7.6309 1.8609 H 1 noname 0.0650 49 H24 1.9533 -7.0508 4.9955 H 1 noname 0.0535 50 H25 1.8635 -7.7836 3.3759 H 1 noname 0.0535 51 H26 2.6826 -6.2194 3.6009 H 1 noname 0.0535 @BOND 1 13 1 1 2 1 42 1 3 14 2 1 4 2 43 1 5 3 23 1 6 3 25 1 7 4 8 1 8 4 10 1 9 4 12 1 10 5 19 2 11 5 21 1 12 6 7 1 13 6 9 1 14 6 11 1 15 6 26 1 16 7 10 1 17 7 13 1 18 7 27 1 19 8 9 1 20 8 14 1 21 8 28 1 22 9 29 1 23 9 30 1 24 10 31 1 25 10 32 1 26 11 12 1 27 11 33 1 28 11 34 1 29 12 35 1 30 12 36 1 31 13 15 1 32 13 37 1 33 14 16 1 34 14 38 1 35 15 39 1 36 15 40 1 37 15 41 1 38 16 17 2 39 16 18 1 40 17 19 1 41 17 20 1 42 18 21 2 43 18 44 1 44 19 22 1 45 20 23 2 46 20 45 1 47 21 46 1 48 22 24 2 49 22 47 1 50 23 24 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 @SUBSTRUCTURE 1 noname 1