@MOLECULE DB03812 50 51 1 SMALL USER_CHARGES @ATOM 1 P1 9.7802 3.8456 -0.9969 P 1 noname 0.0142 2 O1 10.8034 3.2549 -0.1737 O.2 1 noname -0.1968 3 O2 8.3960 3.3271 -0.5488 O.3 1 noname -0.1544 4 O3 10.0203 3.4617 -2.4688 O.3 1 noname -0.1646 5 O4 9.8259 5.3780 -0.8520 O.3 1 noname -0.1646 6 C1 7.4562 3.9617 -1.4139 C.3 1 noname 0.0637 7 C2 6.0161 3.5186 -1.1217 C.3 1 noname -0.0148 8 C3 4.9894 4.2440 -2.0254 C.3 1 noname 0.0146 9 N1 3.6215 3.8418 -1.7858 N.3 1 noname 0.0583 10 C4 2.7134 4.5145 -1.0272 C.2 1 noname 0.0243 11 C5 2.9994 2.7203 -2.1928 C.2 1 noname 0.0227 12 O5 2.8585 5.6778 -0.6029 O.2 1 noname -0.2809 13 N2 1.6434 3.7190 -0.7529 N.3 1 noname 0.0429 14 C6 3.3867 1.6499 -3.0271 C.2 1 noname 0.0764 15 C7 1.7738 2.6308 -1.5304 C.2 1 noname -0.0488 16 C8 0.5951 4.0158 0.1800 C.3 1 noname 0.0419 17 O6 4.4696 1.6607 -3.6423 O.2 1 noname -0.2794 18 N3 2.5494 0.5880 -3.1589 N.3 1 noname 0.0850 19 N4 0.9735 1.5430 -1.6789 N.3 1 noname 0.0368 20 C9 0.8220 3.3236 1.5558 C.3 1 noname 0.0962 21 C10 1.3557 0.5366 -2.5109 C.2 1 noname 0.0284 22 O7 -0.3426 3.5655 2.3345 O.3 1 noname -0.3888 23 C11 2.0398 3.7558 2.4387 C.3 1 noname 0.1093 24 O8 0.5913 -0.4278 -2.7205 O.2 1 noname -0.2814 25 O9 1.9528 3.2381 3.7679 O.3 1 noname -0.3875 26 C12 3.4234 3.1457 2.1995 C.3 1 noname 0.1056 27 O10 3.9727 3.0903 0.9106 O.3 1 noname -0.3878 28 C13 3.4868 1.7582 2.8410 C.3 1 noname 0.0718 29 O11 4.7702 1.1923 2.6192 O.3 1 noname -0.3934 30 H1 10.0338 2.5054 -2.5520 H 1 noname 0.2283 31 H2 9.8328 5.6114 0.0792 H 1 noname 0.2283 32 H3 7.5285 5.0229 -1.1756 H 1 noname 0.0577 33 H4 7.7126 3.6087 -2.4128 H 1 noname 0.0577 34 H5 5.9660 2.4623 -1.3861 H 1 noname 0.0304 35 H6 5.8044 3.8354 -0.1004 H 1 noname 0.0304 36 H7 5.0155 5.3005 -1.7583 H 1 noname 0.0441 37 H8 5.1900 3.9362 -3.0517 H 1 noname 0.0441 38 H9 0.6607 5.0926 0.3362 H 1 noname 0.0468 39 H10 -0.3012 3.5832 -0.2646 H 1 noname 0.0468 40 H11 2.8209 -0.1822 -3.7532 H 1 noname 0.1418 41 H12 0.1006 1.4828 -1.1744 H 1 noname 0.1395 42 H13 0.9567 2.2649 1.3343 H 1 noname 0.0642 43 H14 -0.1194 3.5192 3.2670 H 1 noname 0.2106 44 H15 1.9853 4.8350 2.2953 H 1 noname 0.0656 45 H16 1.9547 2.2786 3.7384 H 1 noname 0.2106 46 H17 4.1201 3.8985 2.5683 H 1 noname 0.0652 47 H18 4.0840 2.1732 0.6494 H 1 noname 0.2106 48 H19 3.4062 1.8815 3.9210 H 1 noname 0.0591 49 H20 2.7878 1.1097 2.3128 H 1 noname 0.0591 50 H21 5.1888 1.0078 3.4632 H 1 noname 0.2101 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 10 12 2 12 10 13 1 13 11 14 1 14 11 15 2 15 13 16 1 16 13 15 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 18 21 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 23 25 1 27 23 26 1 28 26 27 1 29 26 28 1 30 28 29 1 31 4 30 1 32 5 31 1 33 6 32 1 34 6 33 1 35 7 34 1 36 7 35 1 37 8 36 1 38 8 37 1 39 16 38 1 40 16 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 22 43 1 45 23 44 1 46 25 45 1 47 26 46 1 48 27 47 1 49 28 48 1 50 28 49 1 51 29 50 1 @SUBSTRUCTURE 1 noname 1