@MOLECULE DB01753 78 82 1 SMALL USER_CHARGES @ATOM 1 P1 13.7559 7.6502 3.7727 P 1 noname 0.0671 2 O1 13.0547 8.9284 3.6796 O.2 1 noname -0.1856 3 O2 12.8921 6.5180 4.5149 O.3 1 noname -0.0270 4 O3 15.0797 7.8609 4.6217 O.3 1 noname -0.1456 5 O4 14.2200 7.1940 2.3217 O.3 1 noname -0.1575 6 P2 11.3767 6.2504 4.0989 P 1 noname 0.0671 7 C1 15.7700 6.6143 4.6938 C.3 1 noname 0.0915 8 O5 10.7262 5.5983 5.2536 O.2 1 noname -0.1856 9 O6 11.1578 5.2606 2.8690 O.3 1 noname -0.1456 10 O7 10.6109 7.6101 3.8261 O.3 1 noname -0.1575 11 C2 17.1573 6.8566 5.2669 C.3 1 noname 0.1130 12 C3 12.1555 5.2984 1.8538 C.3 1 noname 0.0917 13 O8 17.0050 7.5344 6.5021 O.3 1 noname -0.3482 14 C4 17.8617 5.5301 5.5405 C.3 1 noname 0.1140 15 C5 11.7844 4.3404 0.7254 C.3 1 noname 0.1173 16 C6 18.2326 7.2683 7.1612 C.3 1 noname 0.1603 17 O9 18.8462 5.2941 4.5388 O.3 1 noname -0.3873 18 C7 18.4354 5.7564 6.9431 C.3 1 noname 0.1449 19 O10 12.7634 4.3244 -0.3083 O.3 1 noname -0.3196 20 C8 11.6906 2.8780 1.1788 C.3 1 noname 0.1174 21 N1 18.1488 7.8049 8.4909 N.3 1 noname 0.0257 22 O11 19.8034 5.3976 7.0794 O.3 1 noname -0.1471 23 C9 12.3354 3.1930 -1.0959 C.3 1 noname 0.1743 24 O12 10.4677 2.5793 1.8446 O.3 1 noname -0.3871 25 C10 11.7674 2.1300 -0.1396 C.3 1 noname 0.1595 26 C11 17.9221 9.1011 8.7637 C.2 1 noname 0.1238 27 C12 18.2582 7.1582 9.6801 C.2 1 noname -0.0362 28 P3 19.9762 3.9015 6.7576 P 1 noname 0.0169 29 N2 13.4087 2.7986 -1.8560 N.2 1 noname 0.1496 30 O13 10.5417 1.6565 -0.6686 O.3 1 noname -0.3813 31 N3 17.7291 10.1816 7.9342 N.2 1 noname -0.2441 32 C13 17.8898 9.2190 10.1531 C.2 1 noname 0.0254 33 N4 18.1015 8.0169 10.7063 N.2 1 noname -0.2172 34 O14 21.3627 3.5379 6.8958 O.2 1 noname -0.1962 35 O15 19.1266 3.0653 7.7326 O.3 1 noname -0.1643 36 O16 19.5159 3.6306 5.3132 O.3 1 noname -0.1643 37 C14 13.6682 3.5924 -2.8712 C.2 1 noname 0.1037 38 C15 14.2143 1.8222 -1.5266 C.2 1 noname 0.1080 39 C16 17.4983 11.4131 8.4803 C.2 1 noname 0.0503 40 C17 17.6528 10.4872 10.7165 C.2 1 noname 0.0729 41 C18 14.9054 3.6134 -3.4039 C.2 1 noname 0.0966 42 C19 15.4591 1.5093 -2.2122 C.3 1 noname 0.1504 43 N5 17.4661 11.5345 9.8478 N.2 1 noname -0.2575 44 N6 17.6111 10.6649 12.0440 N.3 1 noname -0.1031 45 C20 16.0061 2.8208 -2.8141 C.2 1 noname 0.1251 46 C21 16.4020 0.9860 -1.2731 C.2 1 noname 0.0215 47 O17 17.2080 3.1642 -2.8045 O.2 1 noname -0.2892 48 O18 16.1225 -0.1152 -0.6011 O.3 1 noname -0.2617 49 N7 17.5127 1.5832 -1.0849 N.2 1 noname -0.2367 50 H1 14.2343 6.2351 2.2771 H 1 noname 0.2283 51 H2 15.2127 6.0064 5.4065 H 1 noname 0.0605 52 H3 15.8852 6.2780 3.6634 H 1 noname 0.0605 53 H4 10.3797 8.0206 4.6626 H 1 noname 0.2283 54 H5 17.7491 7.4879 4.6040 H 1 noname 0.0657 55 H6 12.1263 6.3124 1.4551 H 1 noname 0.0605 56 H7 13.0643 4.9241 2.3253 H 1 noname 0.0605 57 H8 17.2705 4.6186 5.4525 H 1 noname 0.0658 58 H9 10.8505 4.7274 0.3179 H 1 noname 0.0659 59 H10 19.1008 7.8239 6.8067 H 1 noname 0.0853 60 H11 19.6865 5.0927 4.9571 H 1 noname 0.2106 61 H12 18.0109 5.0914 7.6953 H 1 noname 0.0688 62 H13 12.4156 2.5917 1.9408 H 1 noname 0.0659 63 H14 11.6061 3.4479 -1.8649 H 1 noname 0.1331 64 H15 10.6040 2.6126 2.7943 H 1 noname 0.2106 65 H16 12.2888 1.1801 -0.0211 H 1 noname 0.0724 66 H17 18.4469 6.0909 9.7955 H 1 noname 0.1016 67 H18 9.9495 1.4277 0.0516 H 1 noname 0.2110 68 H19 19.3584 3.2934 8.6358 H 1 noname 0.2283 69 H20 19.4686 2.6833 5.1648 H 1 noname 0.2283 70 H21 12.8707 4.2226 -3.2648 H 1 noname 0.1264 71 H22 13.8431 1.2615 -0.6688 H 1 noname 0.1224 72 H23 17.3432 12.2804 7.8386 H 1 noname 0.1062 73 H24 15.0122 4.2501 -4.2822 H 1 noname 0.0718 74 H25 15.2835 0.7211 -2.9444 H 1 noname 0.0578 75 H26 18.4696 10.7319 12.5718 H 1 noname 0.1258 76 H27 16.7211 10.7319 12.5168 H 1 noname 0.1258 77 H28 16.1681 0.0645 0.3408 H 1 noname 0.2195 78 H29 17.6821 1.6743 -0.0934 H 1 noname 0.1895 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 1 27 21 27 1 28 22 28 1 29 23 29 1 30 23 25 1 31 25 30 1 32 26 31 2 33 26 32 1 34 27 33 2 35 28 34 2 36 28 35 1 37 28 36 1 38 29 37 1 39 29 38 2 40 31 39 1 41 32 40 2 42 32 33 1 43 37 41 2 44 38 42 1 45 39 43 2 46 40 44 1 47 40 43 1 48 41 45 1 49 42 46 1 50 42 45 1 51 45 47 2 52 46 48 1 53 46 49 2 54 5 50 1 55 7 51 1 56 7 52 1 57 10 53 1 58 11 54 1 59 12 55 1 60 12 56 1 61 14 57 1 62 15 58 1 63 16 59 1 64 17 60 1 65 18 61 1 66 20 62 1 67 23 63 1 68 24 64 1 69 25 65 1 70 27 66 1 71 30 67 1 72 35 68 1 73 36 69 1 74 37 70 1 75 38 71 1 76 39 72 1 77 41 73 1 78 42 74 1 79 44 75 1 80 44 76 1 81 48 77 1 82 49 78 1 @SUBSTRUCTURE 1 noname 1