@MOLECULE 71587873 62 66 1 SMALL USER_CHARGES @ATOM 1 P1 7.4160 -1.0344 2.0636 P 1 noname 0.0210 2 O1 7.6484 -4.0713 -0.9902 O.3 1 noname -0.3512 3 O2 12.2952 -1.0920 2.1136 O.3 1 noname -0.3536 4 O3 8.7726 -0.1956 2.2272 O.3 1 noname -0.1492 5 O4 7.4511 -1.6705 0.6105 O.3 1 noname -0.1514 6 O5 4.3452 -3.5492 -2.0592 O.3 1 noname -0.3900 7 O6 12.5388 0.9546 4.1379 O.3 1 noname -0.3934 8 O7 7.3799 -2.1522 3.1927 O.3 1 noname -0.1634 9 O8 6.2762 -0.1218 2.1943 O.2 1 noname -0.1950 10 O9 14.4185 -2.8894 1.6011 O.2 1 noname -0.2455 11 O10 12.2914 -8.2708 -2.3312 O.2 1 noname -0.2466 12 N1 8.3535 -6.0786 -1.9934 N.3 1 noname 0.0158 13 N2 12.1356 -3.3379 1.2758 N.3 1 noname 0.0825 14 N3 10.3579 -4.7610 -2.5375 N.3 1 noname 0.0739 15 N4 9.3924 -8.0565 -1.8611 N.2 1 noname -0.2093 16 N5 11.5293 -5.6307 1.5202 N.2 1 noname -0.2003 17 N6 13.7718 -4.9896 1.8169 N.2 1 noname -0.1257 18 N7 12.3425 -6.0389 -2.6889 N.2 1 noname -0.1575 19 N8 12.3864 -3.7400 -3.0618 N.3 1 noname -0.1336 20 N9 13.0307 -7.2589 2.0407 N.3 1 noname -0.0954 21 C1 6.4776 -3.2463 -0.9128 C.3 1 noname 0.1103 22 C2 9.9650 -1.0152 2.2039 C.3 1 noname 0.1056 23 C3 5.2573 -4.1609 -1.1527 C.3 1 noname 0.0867 24 C4 7.3585 -5.0425 -2.0067 C.3 1 noname 0.1317 25 C5 5.8908 -5.4378 -1.7196 C.3 1 noname 0.0194 26 C6 11.2351 -0.1762 2.4472 C.3 1 noname 0.1100 27 C7 10.3689 -1.5114 0.8114 C.3 1 noname 0.0180 28 C8 11.8388 -1.9255 1.0136 C.3 1 noname 0.1271 29 C9 6.3753 -2.5662 0.4532 C.3 1 noname 0.0913 30 C10 11.2916 0.3295 3.8973 C.3 1 noname 0.0721 31 C11 9.6583 -5.8870 -2.2408 C.2 1 noname 0.0095 32 C12 8.2173 -7.4101 -1.7667 C.2 1 noname -0.0334 33 C13 10.2946 -7.1158 -2.1601 C.2 1 noname 0.0617 34 C14 13.4536 -3.6919 1.5556 C.2 1 noname 0.1183 35 C15 11.1857 -4.3406 1.2660 C.2 1 noname 0.0119 36 C16 11.6778 -7.1887 -2.3911 C.2 1 noname 0.1449 37 C17 11.6980 -4.8426 -2.7621 C.2 1 noname -0.0476 38 C18 12.8132 -5.9522 1.7979 C.2 1 noname 0.0143 39 H1 6.5499 -2.4728 -1.6887 H 1 noname 0.0656 40 H2 9.9229 -1.8549 2.9300 H 1 noname 0.0643 41 H3 4.7047 -4.4092 -0.2374 H 1 noname 0.0630 42 H4 7.4041 -4.5681 -2.9988 H 1 noname 0.0824 43 H5 5.3831 -5.7774 -2.6201 H 1 noname 0.0338 44 H6 5.8276 -6.2240 -0.9675 H 1 noname 0.0338 45 H7 11.2835 0.7144 1.7979 H 1 noname 0.0656 46 H8 9.7351 -2.2819 0.4317 H 1 noname 0.0335 47 H9 10.3581 -0.6427 0.1531 H 1 noname 0.0335 48 H10 12.4070 -1.5766 0.1299 H 1 noname 0.0789 49 H11 5.4347 -2.0192 0.5172 H 1 noname 0.0605 50 H12 6.3503 -3.2992 1.2596 H 1 noname 0.0605 51 H13 10.4876 1.0465 4.0637 H 1 noname 0.0591 52 H14 11.2036 -0.5163 4.5792 H 1 noname 0.0591 53 H15 3.5777 -4.1421 -2.2002 H 1 noname 0.2105 54 H16 7.3446 -7.8909 -1.5536 H 1 noname 0.1016 55 H17 10.2078 -4.1957 1.0819 H 1 noname 0.0981 56 H18 9.9046 -3.9091 -2.5907 H 1 noname 0.0676 57 H19 12.5703 1.2753 5.0634 H 1 noname 0.2101 58 H20 13.3206 -3.9672 -3.1910 H 1 noname 0.1257 59 H21 12.0330 -3.3496 -3.8764 H 1 noname 0.1257 60 H22 13.9716 -7.4004 2.2295 H 1 noname 0.1273 61 H23 12.5021 -7.5382 2.8046 H 1 noname 0.1273 62 H24 7.4070 -1.7263 4.0749 H 1 noname 0.2283 @BOND 1 1 4 1 2 1 5 1 3 1 8 1 4 1 9 2 5 2 21 1 6 2 24 1 7 3 26 1 8 3 28 1 9 22 4 1 10 5 29 1 11 23 6 1 12 6 53 1 13 7 30 1 14 7 57 1 15 8 62 1 16 10 34 2 17 11 36 2 18 24 12 1 19 12 31 1 20 12 32 1 21 28 13 1 22 13 34 1 23 13 35 1 24 14 31 1 25 14 37 1 26 14 56 1 27 15 32 2 28 15 33 1 29 16 35 2 30 16 38 1 31 17 34 1 32 17 38 2 33 18 36 1 34 18 37 2 35 19 37 1 36 19 58 1 37 19 59 1 38 20 38 1 39 20 60 1 40 20 61 1 41 21 23 1 42 21 29 1 43 21 39 1 44 22 26 1 45 22 27 1 46 22 40 1 47 23 25 1 48 23 41 1 49 24 25 1 50 24 42 1 51 25 43 1 52 25 44 1 53 26 30 1 54 26 45 1 55 27 28 1 56 27 46 1 57 27 47 1 58 28 48 1 59 29 49 1 60 29 50 1 61 30 51 1 62 30 52 1 63 31 33 2 64 32 54 1 65 33 36 1 66 35 55 1 @SUBSTRUCTURE 1 noname 1