@MOLECULE 119025899 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 2.7623 4.1999 -2.5846 S.3 1 noname -0.2022 2 P1 7.8785 0.8415 -1.6517 P 1 noname 0.0216 3 F1 2.9040 -0.5583 0.2475 F 1 noname -0.1601 4 F2 -1.6413 -0.5770 -0.7791 F 1 noname -0.1633 5 O1 4.5538 -0.2976 -1.9020 O.3 1 noname -0.3407 6 O2 6.8411 -0.1907 -1.1979 O.3 1 noname -0.1350 7 O3 8.8768 1.1028 -0.5086 O.3 1 noname -0.1635 8 O4 8.6347 0.3032 -2.8806 O.3 1 noname -0.1635 9 O5 7.2130 2.0706 -1.9982 O.2 1 noname -0.1951 10 N1 3.6840 0.4197 -4.7307 N.3 1 noname 0.0177 11 N2 2.4841 3.6442 -0.1467 N.2 1 noname -0.2121 12 N3 3.4389 0.8412 -5.9294 N.2 1 noname -0.2524 13 N4 3.4550 -1.3533 -6.0194 N.2 1 noname -0.1978 14 N5 -1.5489 7.3799 4.7124 N.1 1 noname -0.1840 15 C1 3.7604 0.8994 -2.1448 C.3 1 noname 0.1254 16 C2 4.1405 2.0715 -1.1165 C.3 1 noname 0.0911 17 C3 3.9454 1.3402 -3.6562 C.3 1 noname 0.0012 18 C4 2.2998 0.4720 -1.8242 C.2 1 noname 0.0085 19 C5 5.4503 2.9102 -1.0491 C.3 1 noname -0.0529 20 C6 3.1394 3.1447 -1.2020 C.2 1 noname 0.0746 21 C7 1.9820 -0.2155 -0.6109 C.2 1 noname 0.0525 22 C8 1.1734 0.7603 -2.6589 C.2 1 noname -0.0147 23 C9 5.9404 -0.4203 -2.2425 C.3 1 noname 0.1625 24 C10 0.6586 -0.5675 -0.2560 C.2 1 noname 0.0460 25 C11 -0.1500 0.4031 -2.3178 C.2 1 noname -0.0079 26 C12 3.6846 -0.9329 -4.7677 C.2 1 noname -0.0077 27 C13 1.8398 4.8201 -0.3415 C.2 1 noname 0.0470 28 C14 1.9023 5.3666 -1.6310 C.2 1 noname 0.0387 29 C15 -0.4134 -0.2550 -1.1070 C.2 1 noname 0.0397 30 C16 1.1860 5.3582 0.7658 C.2 1 noname -0.0181 31 C17 3.3025 -0.2299 -6.7289 C.2 1 noname 0.0761 32 C18 0.6516 4.5127 1.7641 C.2 1 noname -0.0187 33 C19 1.0363 6.7492 0.8811 C.2 1 noname -0.0187 34 C20 -0.0835 5.0386 2.8274 C.2 1 noname -0.0087 35 C21 0.3052 7.2990 1.9336 C.2 1 noname -0.0087 36 C22 -0.2539 6.4331 2.8911 C.2 1 noname 0.0043 37 C23 -0.9385 6.9334 3.8542 C.1 1 noname 0.0612 38 H1 4.1446 1.6496 -0.0995 H 1 noname 0.0408 39 H2 3.4023 2.2686 -3.8329 H 1 noname 0.0524 40 H3 4.9835 1.6421 -3.7947 H 1 noname 0.0524 41 H4 5.3822 3.6249 -0.2289 H 1 noname 0.0238 42 H5 5.5870 3.4465 -1.9881 H 1 noname 0.0238 43 H6 6.2986 2.2463 -0.8830 H 1 noname 0.0238 44 H7 1.2826 1.2539 -3.5443 H 1 noname 0.0628 45 H8 6.1237 -1.4060 -2.6702 H 1 noname 0.0892 46 H9 6.1812 0.3181 -3.0073 H 1 noname 0.0892 47 H10 0.4633 -1.0518 0.6297 H 1 noname 0.0684 48 H11 -0.9311 0.6300 -2.9461 H 1 noname 0.0653 49 H12 3.8395 -1.5761 -3.9887 H 1 noname 0.1030 50 H13 1.5049 6.2547 -1.9619 H 1 noname 0.0763 51 H14 3.1173 -0.1948 -7.7331 H 1 noname 0.1079 52 H15 0.7654 3.4997 1.7234 H 1 noname 0.0630 53 H16 1.4494 7.3757 0.1995 H 1 noname 0.0630 54 H17 -0.4946 4.4141 3.5376 H 1 noname 0.0636 55 H18 0.1822 8.3178 1.9903 H 1 noname 0.0636 56 H19 9.0876 -0.5333 -2.6448 H 1 noname 0.2283 57 H20 9.3297 0.2663 -0.2728 H 1 noname 0.2283 @BOND 1 1 20 1 2 1 28 1 3 2 6 1 4 2 7 1 5 2 8 1 6 2 9 2 7 3 21 1 8 4 29 1 9 15 5 1 10 5 23 1 11 6 23 1 12 7 57 1 13 8 56 1 14 10 12 1 15 10 17 1 16 10 26 1 17 11 20 2 18 11 27 1 19 12 31 2 20 13 26 2 21 13 31 1 22 14 37 3 23 15 16 1 24 15 17 1 25 15 18 1 26 16 19 1 27 16 20 1 28 16 38 1 29 17 39 1 30 17 40 1 31 18 21 2 32 18 22 1 33 19 41 1 34 19 42 1 35 19 43 1 36 21 24 1 37 22 25 2 38 22 44 1 39 23 45 1 40 23 46 1 41 24 29 2 42 24 47 1 43 25 29 1 44 25 48 1 45 26 49 1 46 27 28 2 47 27 30 1 48 28 50 1 49 30 32 2 50 30 33 1 51 31 51 1 52 32 34 1 53 32 52 1 54 33 35 2 55 33 53 1 56 34 36 2 57 34 54 1 58 35 36 1 59 35 55 1 60 36 37 1 @SUBSTRUCTURE 1 noname 1