@MOLECULE 88304658 60 59 1 SMALL USER_CHARGES @ATOM 1 P1 8.6348 -6.7170 0.6043 P 1 noname 0.0142 2 O1 7.3914 -6.3726 -0.2364 O.3 1 noname -0.1545 3 O2 9.8988 -6.5632 -0.2619 O.3 1 noname -0.1646 4 O3 8.5295 -8.1693 1.1055 O.3 1 noname -0.1646 5 O4 8.7142 -5.8247 1.7318 O.2 1 noname -0.1968 6 C1 1.2436 -6.1355 0.6131 C.3 1 noname -0.0533 7 C2 0.0082 -5.7934 -0.2221 C.3 1 noname -0.0530 8 C3 2.4993 -5.9828 -0.2475 C.3 1 noname -0.0532 9 C4 -6.7958 -6.6805 -4.2733 C.3 1 noname -0.0533 10 C5 -5.9436 -5.6667 -3.5071 C.3 1 noname -0.0530 11 C6 -1.2476 -5.9461 0.6385 C.3 1 noname -0.0498 12 C7 3.7347 -6.3249 0.5877 C.3 1 noname -0.0511 13 C8 -6.9182 -6.2430 -5.7343 C.3 1 noname -0.0533 14 C9 -5.8212 -6.1041 -2.0461 C.3 1 noname -0.0498 15 C10 -2.4830 -5.6039 -0.1968 C.3 1 noname -0.0350 16 C11 -7.7703 -7.2568 -6.5005 C.3 1 noname -0.0535 17 C12 -4.9691 -5.0904 -1.2799 C.3 1 noname -0.0350 18 C13 4.9905 -6.1722 -0.2729 C.3 1 noname -0.0286 19 C14 -7.8927 -6.8194 -7.9615 C.3 1 noname -0.0561 20 C15 -3.6567 -5.7467 0.6076 C.2 1 noname -0.0885 21 C16 -4.8547 -5.4992 0.0857 C.2 1 noname -0.0885 22 C17 6.2259 -6.5144 0.5623 C.3 1 noname 0.0625 23 C18 -8.7449 -7.8331 -8.7277 C.3 1 noname -0.0654 24 H1 1.1690 -7.1635 0.9678 H 1 noname 0.0266 25 H2 1.3036 -5.4601 1.4665 H 1 noname 0.0266 26 H3 -0.0519 -6.4687 -1.0756 H 1 noname 0.0267 27 H4 0.0827 -4.7654 -0.5769 H 1 noname 0.0267 28 H5 2.4393 -6.6582 -1.1009 H 1 noname 0.0266 29 H6 2.5739 -4.9548 -0.6022 H 1 noname 0.0266 30 H7 -7.7881 -6.7332 -3.8254 H 1 noname 0.0266 31 H8 -6.3233 -7.6616 -4.2261 H 1 noname 0.0266 32 H9 -6.4161 -4.6856 -3.5542 H 1 noname 0.0267 33 H10 -4.9513 -5.6140 -3.9549 H 1 noname 0.0267 34 H11 -1.3221 -6.9741 0.9932 H 1 noname 0.0270 35 H12 -1.1875 -5.2707 1.4919 H 1 noname 0.0270 36 H13 3.6602 -7.3529 0.9424 H 1 noname 0.0267 37 H14 3.7948 -5.6495 1.4411 H 1 noname 0.0267 38 H15 -7.3907 -5.2619 -5.7814 H 1 noname 0.0266 39 H16 -5.9258 -6.1903 -6.1822 H 1 noname 0.0266 40 H17 -6.8136 -6.1568 -1.5982 H 1 noname 0.0270 41 H18 -5.3488 -7.0853 -1.9989 H 1 noname 0.0270 42 H19 -2.5430 -6.2793 -1.0502 H 1 noname 0.0309 43 H20 -2.4084 -4.5760 -0.5515 H 1 noname 0.0309 44 H21 -8.7627 -7.3095 -6.0526 H 1 noname 0.0266 45 H22 -7.2978 -8.2379 -6.4534 H 1 noname 0.0266 46 H23 -5.4416 -4.1092 -1.3270 H 1 noname 0.0309 47 H24 -3.9768 -5.0377 -1.7277 H 1 noname 0.0309 48 H25 4.9304 -6.8476 -1.1263 H 1 noname 0.0290 49 H26 5.0650 -5.1442 -0.6276 H 1 noname 0.0290 50 H27 -8.3652 -5.8382 -8.0087 H 1 noname 0.0264 51 H28 -6.9004 -6.7667 -8.4094 H 1 noname 0.0264 52 H29 -3.5775 -6.0297 1.5530 H 1 noname 0.0572 53 H30 -5.6672 -5.5980 0.6425 H 1 noname 0.0572 54 H31 6.1513 -7.5423 0.9171 H 1 noname 0.0576 55 H32 6.2859 -5.8390 1.4158 H 1 noname 0.0576 56 H33 -8.8321 -7.5215 -9.7686 H 1 noname 0.0230 57 H34 -9.7372 -7.8858 -8.2799 H 1 noname 0.0230 58 H35 -8.2724 -8.8143 -8.6806 H 1 noname 0.0230 59 H36 8.4755 -8.7766 0.3382 H 1 noname 0.2283 60 H37 9.8448 -7.1705 -1.0292 H 1 noname 0.2283 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 2 5 2 22 1 6 3 60 1 7 4 59 1 8 6 7 1 9 6 8 1 10 6 24 1 11 6 25 1 12 7 11 1 13 7 26 1 14 7 27 1 15 8 12 1 16 8 28 1 17 8 29 1 18 9 10 1 19 9 13 1 20 9 30 1 21 9 31 1 22 10 14 1 23 10 32 1 24 10 33 1 25 11 15 1 26 11 34 1 27 11 35 1 28 12 18 1 29 12 36 1 30 12 37 1 31 13 16 1 32 13 38 1 33 13 39 1 34 14 17 1 35 14 40 1 36 14 41 1 37 15 20 1 38 15 42 1 39 15 43 1 40 16 19 1 41 16 44 1 42 16 45 1 43 17 21 1 44 17 46 1 45 17 47 1 46 18 22 1 47 18 48 1 48 18 49 1 49 19 23 1 50 19 50 1 51 19 51 1 52 20 21 2 53 20 52 1 54 21 53 1 55 22 54 1 56 22 55 1 57 23 56 1 58 23 57 1 59 23 58 1 @SUBSTRUCTURE 1 noname 1