@MOLECULE 71587775 64 64 1 SMALL USER_CHARGES @ATOM 1 P1 -5.2431 5.7638 5.4259 P 1 noname 0.0210 2 P2 -1.7715 11.9789 2.7883 P 1 noname 0.0210 3 P3 -0.5247 3.8207 1.0946 P 1 noname 0.0210 4 P4 -0.3422 11.0164 8.6164 P 1 noname 0.0210 5 O1 -6.7109 6.1842 5.0055 O.3 1 noname -0.1915 6 O2 -4.9259 4.4144 4.6526 O.3 1 noname -0.1915 7 O3 -2.9388 12.9746 2.3352 O.3 1 noname -0.1915 8 O4 -0.7950 11.8259 1.5477 O.3 1 noname -0.1915 9 O5 0.7868 3.8822 1.9779 O.3 1 noname -0.1915 10 O6 1.0223 10.2178 8.4957 O.3 1 noname -0.1915 11 O7 -5.2125 5.5371 6.8787 O.2 1 noname -0.2266 12 O8 -1.0683 12.5849 3.9302 O.2 1 noname -0.2266 13 O9 -0.1152 3.1256 -0.2671 O.3 1 noname -0.1915 14 O10 -0.2898 11.7571 10.0205 O.3 1 noname -0.1915 15 O11 -0.4039 12.0314 7.5566 O.2 1 noname -0.2266 16 O12 -1.5026 2.9286 1.7534 O.2 1 noname -0.2266 17 N1 -1.5317 9.3536 3.6694 N.3 1 noname -0.2881 18 N2 -2.6725 6.7790 5.2560 N.3 1 noname -0.2881 19 N3 -1.3860 6.2725 1.9581 N.3 1 noname -0.2881 20 N4 -1.7520 9.0038 7.4348 N.3 1 noname -0.2881 21 C1 -2.2212 6.6358 6.6897 C.3 1 noname 0.0119 22 C2 -0.9303 9.4895 5.0447 C.3 1 noname 0.0119 23 C3 -0.6693 8.6485 2.6652 C.3 1 noname 0.0119 24 C4 -2.0370 5.7243 4.3657 C.3 1 noname 0.0119 25 C5 -2.0054 9.7318 6.1372 C.3 1 noname 0.0119 26 C6 -2.4557 5.7051 2.8610 C.3 1 noname 0.0119 27 C7 -1.4896 7.7616 1.6734 C.3 1 noname 0.0119 28 C8 -2.6145 7.7820 7.6597 C.3 1 noname 0.0119 29 C9 -4.1578 7.0385 5.0245 C.3 1 noname 0.1065 30 C10 -2.4537 10.4597 3.1875 C.3 1 noname 0.1065 31 C11 -1.6637 9.9135 8.6146 C.3 1 noname 0.1065 32 C12 -1.1049 5.4083 0.7747 C.3 1 noname 0.1065 33 H1 -0.0542 9.3989 2.1482 H 1 noname 0.0444 34 H2 0.0455 7.9716 3.1300 H 1 noname 0.0444 35 H3 -2.2170 4.7169 4.7863 H 1 noname 0.0444 36 H4 -0.9380 5.8488 4.3737 H 1 noname 0.0444 37 H5 -0.1728 10.2923 5.0651 H 1 noname 0.0444 38 H6 -0.4004 8.5757 5.3243 H 1 noname 0.0444 39 H7 -2.5868 5.6875 7.0924 H 1 noname 0.0444 40 H8 -1.1274 6.5806 6.7317 H 1 noname 0.0444 41 H9 -2.5392 8.0715 1.6668 H 1 noname 0.0444 42 H10 -1.1144 7.9868 0.6690 H 1 noname 0.0444 43 H11 -2.9532 9.4311 5.7279 H 1 noname 0.0444 44 H12 -2.0805 10.8187 6.2535 H 1 noname 0.0444 45 H13 -3.3726 6.2236 2.6707 H 1 noname 0.0444 46 H14 -3.6680 8.0380 7.5386 H 1 noname 0.0444 47 H15 -2.5038 7.3904 8.6843 H 1 noname 0.0444 48 H16 -2.7509 4.6693 2.6427 H 1 noname 0.0444 49 H17 -4.4939 7.9028 5.5858 H 1 noname 0.0585 50 H18 -4.3434 7.3699 4.0030 H 1 noname 0.0585 51 H19 -3.2019 10.6798 3.9577 H 1 noname 0.0585 52 H20 -2.9960 10.1181 2.3021 H 1 noname 0.0585 53 H21 -1.9908 5.3739 0.1333 H 1 noname 0.0585 54 H22 -0.2843 5.8692 0.2231 H 1 noname 0.0585 55 H23 -2.6080 10.4565 8.7304 H 1 noname 0.0585 56 H24 -1.4922 9.3167 9.5113 H 1 noname 0.0585 57 H25 -7.2388 5.4512 5.3784 H 1 noname 0.2260 58 H26 -4.1964 4.0137 5.1662 H 1 noname 0.2260 59 H27 -2.5519 13.8403 2.0874 H 1 noname 0.2260 60 H28 -0.4309 12.7037 1.3083 H 1 noname 0.2260 61 H29 0.5824 4.3074 2.8369 H 1 noname 0.2260 62 H30 1.0455 9.7378 7.6416 H 1 noname 0.2260 63 H31 -0.8996 3.0643 -0.8515 H 1 noname 0.2260 64 H32 -1.1144 12.2705 10.1499 H 1 noname 0.2260 @BOND 1 1 5 1 2 1 6 1 3 1 11 2 4 1 29 1 5 2 7 1 6 2 8 1 7 2 12 2 8 2 30 1 9 3 9 1 10 3 13 1 11 3 16 2 12 3 32 1 13 4 10 1 14 4 14 1 15 4 15 2 16 4 31 1 17 5 57 1 18 6 58 1 19 7 59 1 20 8 60 1 21 9 61 1 22 10 62 1 23 13 63 1 24 14 64 1 25 17 22 1 26 17 23 1 27 17 30 1 28 18 21 1 29 18 24 1 30 18 29 1 31 19 26 1 32 19 27 1 33 19 32 1 34 20 25 1 35 20 28 1 36 20 31 1 37 21 28 1 38 21 39 1 39 21 40 1 40 22 25 1 41 22 37 1 42 22 38 1 43 23 27 1 44 23 33 1 45 23 34 1 46 24 26 1 47 24 35 1 48 24 36 1 49 25 43 1 50 25 44 1 51 26 45 1 52 26 48 1 53 27 41 1 54 27 42 1 55 28 46 1 56 28 47 1 57 29 49 1 58 29 50 1 59 30 51 1 60 30 52 1 61 31 55 1 62 31 56 1 63 32 53 1 64 32 54 1 @SUBSTRUCTURE 1 noname 1