@MOLECULE 71587043 63 62 1 SMALL USER_CHARGES @ATOM 1 O1 -5.2628 4.7932 0.2360 O.2 1 noname -0.2956 2 O2 -0.4631 7.2725 2.2830 O.3 1 noname -0.2186 3 O3 -1.5364 8.1897 0.5783 O.2 1 noname -0.2555 4 N1 -3.1939 4.5728 -0.7164 N.3 1 noname -0.0721 5 C1 -1.5194 -4.1887 0.3913 C.3 1 noname -0.0533 6 C2 -0.2546 -4.9861 0.0709 C.3 1 noname -0.0533 7 C3 -1.2733 -2.7174 0.0397 C.3 1 noname -0.0533 8 C4 -0.4965 -6.4558 0.4226 C.3 1 noname -0.0533 9 C5 -2.5431 -1.9368 0.3750 C.3 1 noname -0.0533 10 C6 0.7677 -7.2605 0.1038 C.3 1 noname -0.0533 11 C7 -2.3333 -0.4609 0.0621 C.3 1 noname -0.0533 12 C8 0.5312 -8.7346 0.4543 C.3 1 noname -0.0533 13 C9 -3.6379 0.2642 0.4571 C.3 1 noname -0.0528 14 C10 1.7964 -9.5440 0.1360 C.3 1 noname -0.0533 15 C11 -3.4384 1.7151 0.1030 C.3 1 noname -0.0450 16 C12 1.5669 -11.0222 0.4847 C.3 1 noname -0.0535 17 C13 -4.6290 2.6304 0.2989 C.3 1 noname 0.0214 18 C14 2.8294 -11.8487 0.1704 C.3 1 noname -0.0561 19 C15 -4.3316 4.0268 -0.1053 C.2 1 noname 0.0412 20 C16 2.5978 -13.3279 0.5200 C.3 1 noname -0.0654 21 C17 -2.7209 5.8846 -0.3340 C.3 1 noname 0.0148 22 C18 -2.3841 3.9509 -1.7323 C.3 1 noname -0.0057 23 C19 -1.9453 5.8642 0.9963 C.3 1 noname 0.0467 24 C20 -1.3248 7.1621 1.2753 C.2 1 noname 0.1354 25 H1 -2.3644 -4.5681 -0.1925 H 1 noname 0.0266 26 H2 -1.7608 -4.2740 1.4558 H 1 noname 0.0266 27 H3 -0.0179 -4.8888 -0.9932 H 1 noname 0.0266 28 H4 0.5850 -4.5941 0.6534 H 1 noname 0.0266 29 H5 -1.0402 -2.6176 -1.0275 H 1 noname 0.0266 30 H6 -0.4320 -2.3249 0.6230 H 1 noname 0.0266 31 H7 -1.3398 -6.8413 -0.1593 H 1 noname 0.0266 32 H8 -0.7373 -6.5466 1.4866 H 1 noname 0.0266 33 H9 -3.3833 -2.3170 -0.2212 H 1 noname 0.0266 34 H10 -2.7798 -2.0428 1.4404 H 1 noname 0.0266 35 H11 1.0073 -7.1657 -0.9602 H 1 noname 0.0266 36 H12 1.6097 -6.8712 0.6852 H 1 noname 0.0266 37 H13 -2.0920 -0.3734 -1.0068 H 1 noname 0.0266 38 H14 -1.4631 -0.0854 0.6176 H 1 noname 0.0266 39 H15 -0.3130 -9.1198 -0.1266 H 1 noname 0.0266 40 H16 0.2891 -8.8254 1.5181 H 1 noname 0.0266 41 H17 -4.4644 -0.1300 -0.1370 H 1 noname 0.0267 42 H18 -3.8673 0.1280 1.5130 H 1 noname 0.0267 43 H19 2.0350 -9.4465 -0.9275 H 1 noname 0.0266 44 H20 2.6370 -9.1521 0.7169 H 1 noname 0.0266 45 H21 -3.2394 1.6729 -0.9469 H 1 noname 0.0271 46 H22 -2.5636 2.0659 0.6712 H 1 noname 0.0271 47 H23 0.7194 -11.4023 -0.0942 H 1 noname 0.0266 48 H24 1.3204 -11.1084 1.5474 H 1 noname 0.0266 49 H25 -5.4724 2.2577 -0.2800 H 1 noname 0.0361 50 H26 -4.9299 2.6075 1.3510 H 1 noname 0.0361 51 H27 3.0747 -11.7586 -0.8918 H 1 noname 0.0264 52 H28 3.6752 -11.4650 0.7484 H 1 noname 0.0264 53 H29 3.4952 -13.9020 0.2943 H 1 noname 0.0230 54 H30 1.7645 -13.7243 -0.0641 H 1 noname 0.0230 55 H31 2.3674 -13.4295 1.5826 H 1 noname 0.0230 56 H32 -3.5633 6.5412 -0.2021 H 1 noname 0.0441 57 H33 -2.0851 6.3672 -1.0900 H 1 noname 0.0441 58 H34 -2.9642 3.3050 -2.3945 H 1 noname 0.0399 59 H35 -1.8853 4.7207 -2.3211 H 1 noname 0.0399 60 H36 -1.6715 3.2854 -1.2451 H 1 noname 0.0399 61 H37 -2.6239 5.6038 1.8086 H 1 noname 0.0386 62 H38 -1.1484 5.1204 0.9945 H 1 noname 0.0386 63 H39 -0.0417 8.1472 2.4151 H 1 noname 0.2213 @BOND 1 1 19 2 2 2 24 1 3 2 63 1 4 3 24 2 5 4 19 1 6 4 21 1 7 4 22 1 8 5 6 1 9 5 7 1 10 5 25 1 11 5 26 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 10 1 19 8 31 1 20 8 32 1 21 9 11 1 22 9 33 1 23 9 34 1 24 10 12 1 25 10 35 1 26 10 36 1 27 11 13 1 28 11 37 1 29 11 38 1 30 12 14 1 31 12 39 1 32 12 40 1 33 13 15 1 34 13 41 1 35 13 42 1 36 14 16 1 37 14 43 1 38 14 44 1 39 15 17 1 40 15 45 1 41 15 46 1 42 16 18 1 43 16 47 1 44 16 48 1 45 17 19 1 46 17 49 1 47 17 50 1 48 18 20 1 49 18 51 1 50 18 52 1 51 20 53 1 52 20 54 1 53 20 55 1 54 21 23 1 55 21 56 1 56 21 57 1 57 22 58 1 58 22 59 1 59 22 60 1 60 23 24 1 61 23 61 1 62 23 62 1 @SUBSTRUCTURE 1 noname 1