@MOLECULE 71714119 65 66 1 SMALL USER_CHARGES @ATOM 1 P1 6.5829 -1.5063 1.1248 P 1 noname 0.0527 2 O1 4.1984 -2.2224 0.8053 O.3 1 noname -0.3620 3 O2 7.7083 -0.7107 0.4378 O.3 1 noname -0.1555 4 O3 7.0404 -2.9609 1.3404 O.3 1 noname -0.1555 5 O4 6.2782 -0.9054 2.3975 O.2 1 noname -0.2168 6 O5 9.9051 0.0078 0.6245 O.3 1 noname -0.1493 7 O6 7.7627 -4.8948 0.2842 O.3 1 noname -0.1493 8 O7 12.0951 0.8273 0.6218 O.3 1 noname -0.1663 9 O8 8.5039 -6.9345 -0.5861 O.3 1 noname -0.1663 10 O9 11.3093 -0.4029 2.3369 O.2 1 noname -0.2074 11 O10 8.0465 -5.1867 -1.9309 O.2 1 noname -0.2074 12 N1 2.2122 -2.8309 -2.1816 N.3 1 noname 0.0141 13 N2 0.6629 -2.1415 -3.6383 N.2 1 noname -0.2195 14 N3 1.1950 -5.0234 -1.6661 N.2 1 noname -0.2466 15 N4 -0.7778 -5.4389 -2.8998 N.2 1 noname -0.2594 16 N5 -1.7501 -3.8269 -4.3335 N.3 1 noname -0.1031 17 C1 3.0393 -2.2074 -0.0149 C.3 1 noname 0.0720 18 C2 3.3631 -2.8459 -1.3671 C.3 1 noname -0.0260 19 C3 1.9212 -2.9978 0.6676 C.3 1 noname -0.0371 20 C4 1.2660 -3.7895 -2.2600 C.2 1 noname 0.1222 21 C5 5.2361 -1.4888 0.1718 C.3 1 noname 0.1539 22 C6 1.8394 -1.8532 -3.0377 C.2 1 noname -0.0434 23 C7 0.3030 -3.3447 -3.1701 C.2 1 noname 0.0222 24 C8 -0.7777 -4.2040 -3.4921 C.2 1 noname 0.0722 25 C9 0.1735 -5.8769 -1.9995 C.2 1 noname 0.0498 26 C10 8.8674 -0.7258 1.2580 C.3 1 noname 0.1706 27 C11 7.3409 -3.5535 0.0854 C.3 1 noname 0.1706 28 C12 13.3609 0.9557 1.2524 C.3 1 noname 0.0641 29 C13 8.8616 -7.7388 -1.7004 C.3 1 noname 0.0641 30 C14 11.1085 0.1299 1.2241 C.2 1 noname 0.1468 31 C15 8.1028 -5.6594 -0.7751 C.2 1 noname 0.1468 32 C16 14.2904 1.7870 0.3660 C.3 1 noname -0.0382 33 C17 13.1889 1.6510 2.6044 C.3 1 noname -0.0382 34 C18 9.2751 -9.1293 -1.2139 C.3 1 noname -0.0382 35 C19 7.6642 -7.8640 -2.6444 C.3 1 noname -0.0382 36 H1 2.7155 -1.1778 -0.1675 H 1 noname 0.0617 37 H2 3.6869 -3.8754 -1.2145 H 1 noname 0.0500 38 H3 4.1597 -2.2828 -1.8534 H 1 noname 0.0500 39 H4 1.0315 -2.9863 0.0380 H 1 noname 0.0257 40 H5 1.6905 -2.5429 1.6309 H 1 noname 0.0257 41 H6 2.2450 -4.0274 0.8202 H 1 noname 0.0257 42 H7 4.9123 -0.4593 0.0192 H 1 noname 0.0723 43 H8 5.4668 -1.9437 -0.7915 H 1 noname 0.0723 44 H9 2.3783 -1.0043 -3.2090 H 1 noname 0.1016 45 H10 0.1182 -6.8107 -1.5928 H 1 noname 0.1062 46 H11 8.6367 -0.2709 2.2213 H 1 noname 0.0897 47 H12 6.4512 -3.5420 -0.5442 H 1 noname 0.0897 48 H13 8.1374 -2.9904 -0.4008 H 1 noname 0.0897 49 H14 9.1912 -1.7553 1.4106 H 1 noname 0.0897 50 H15 -2.3943 -4.5461 -4.4262 H 1 noname 0.1258 51 H16 -2.1936 -3.0387 -3.9827 H 1 noname 0.1258 52 H17 13.7928 -0.0334 1.4049 H 1 noname 0.0604 53 H18 9.6948 -7.2765 -2.2296 H 1 noname 0.0604 54 H19 7.9388 -8.4814 -3.4997 H 1 noname 0.0257 55 H20 6.8310 -8.3264 -2.1152 H 1 noname 0.0257 56 H21 7.3696 -6.8734 -2.9910 H 1 noname 0.0257 57 H22 15.2620 1.8855 0.8500 H 1 noname 0.0257 58 H23 13.8584 2.7761 0.2135 H 1 noname 0.0257 59 H24 14.4129 1.2916 -0.5972 H 1 noname 0.0257 60 H25 14.1606 1.7495 3.0885 H 1 noname 0.0257 61 H26 12.5267 1.0587 3.2360 H 1 noname 0.0257 62 H27 12.7570 2.6400 2.4520 H 1 noname 0.0257 63 H28 9.5497 -9.7466 -2.0692 H 1 noname 0.0257 64 H29 8.4419 -9.5916 -0.6846 H 1 noname 0.0257 65 H30 10.1282 -9.0401 -0.5413 H 1 noname 0.0257 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 21 1 5 17 2 1 6 2 21 1 7 3 26 1 8 4 27 1 9 6 26 1 10 6 30 1 11 7 27 1 12 7 31 1 13 8 28 1 14 8 30 1 15 9 29 1 16 9 31 1 17 10 30 2 18 11 31 2 19 12 18 1 20 12 20 1 21 12 22 1 22 13 22 2 23 13 23 1 24 14 20 2 25 14 25 1 26 15 24 1 27 15 25 2 28 16 24 1 29 16 50 1 30 16 51 1 31 17 18 1 32 17 19 1 33 17 36 1 34 18 37 1 35 18 38 1 36 19 39 1 37 19 40 1 38 19 41 1 39 20 23 1 40 21 42 1 41 21 43 1 42 22 44 1 43 23 24 2 44 25 45 1 45 26 46 1 46 26 49 1 47 27 47 1 48 27 48 1 49 28 32 1 50 28 33 1 51 28 52 1 52 29 34 1 53 29 35 1 54 29 53 1 55 32 57 1 56 32 58 1 57 32 59 1 58 33 60 1 59 33 61 1 60 33 62 1 61 34 63 1 62 34 64 1 63 34 65 1 64 35 54 1 65 35 55 1 66 35 56 1 @SUBSTRUCTURE 1 noname 1