@MOLECULE DB06966 47 47 1 SMALL USER_CHARGES @ATOM 1 P1 -4.6540 -2.7699 0.9467 P 1 noname 0.0191 2 O1 -6.0598 -2.9155 0.6706 O.2 1 noname -0.2293 3 O2 -4.0461 -1.7341 -0.0172 O.3 1 noname -0.1832 4 O3 -3.9499 -4.1259 0.7539 O.3 1 noname -0.1937 5 C1 -4.4490 -2.2601 2.5026 C.3 1 noname 0.0551 6 C2 -2.6599 -1.5906 0.2551 C.3 1 noname 0.0631 7 C3 -5.0530 -3.2892 3.4602 C.3 1 noname -0.0402 8 C4 -2.0559 -0.5615 -0.7025 C.3 1 noname -0.0157 9 C5 -4.8629 -2.8164 4.9029 C.3 1 noname -0.0525 10 C6 -0.5623 -0.4068 -0.4091 C.3 1 noname -0.0231 11 C7 -2.7554 0.7856 -0.5109 C.3 1 noname -0.0600 12 C8 -5.4669 -3.8455 5.8606 C.3 1 noname -0.0535 13 C9 0.1053 -1.6924 -0.5920 C.2 1 noname -0.0548 14 C10 -5.2768 -3.3727 7.3032 C.3 1 noname -0.0561 15 C11 0.2237 -2.5723 0.4775 C.2 1 noname -0.0571 16 C12 0.6225 -2.0363 -1.8355 C.2 1 noname -0.0571 17 C13 -5.8808 -4.4018 8.2609 C.3 1 noname -0.0654 18 C14 0.8592 -3.7962 0.3034 C.2 1 noname -0.0605 19 C15 1.2580 -3.2601 -2.0096 C.2 1 noname -0.0605 20 C16 1.3764 -4.1401 -0.9401 C.2 1 noname -0.0616 21 H1 -3.7513 -4.5082 1.6118 H 1 noname 0.2259 22 H2 -3.3806 -2.2545 2.7183 H 1 noname 0.0417 23 H3 -5.0378 -1.3534 2.6414 H 1 noname 0.0417 24 H4 -2.6024 -1.1860 1.2656 H 1 noname 0.0579 25 H5 -2.2174 -2.5611 0.0307 H 1 noname 0.0579 26 H6 -6.1266 -3.3019 3.2722 H 1 noname 0.0275 27 H7 -4.4693 -4.2030 3.3491 H 1 noname 0.0275 28 H8 -2.1913 -0.8983 -1.7303 H 1 noname 0.0327 29 H9 -3.7893 -2.8037 5.0910 H 1 noname 0.0267 30 H10 -5.4466 -1.9026 5.0140 H 1 noname 0.0267 31 H11 -0.1452 0.2578 -1.1658 H 1 noname 0.0319 32 H12 -0.4580 -0.1626 0.6480 H 1 noname 0.0319 33 H13 -2.8622 0.9913 0.5541 H 1 noname 0.0234 34 H14 -2.1614 1.5728 -0.9752 H 1 noname 0.0234 35 H15 -3.7410 0.7525 -0.9752 H 1 noname 0.0234 36 H16 -6.5405 -3.8582 5.6725 H 1 noname 0.0266 37 H17 -4.8832 -4.7593 5.7494 H 1 noname 0.0266 38 H18 -4.2032 -3.3600 7.4913 H 1 noname 0.0264 39 H19 -5.8605 -2.4589 7.4144 H 1 noname 0.0264 40 H20 -0.1819 -2.3027 1.4526 H 1 noname 0.0625 41 H21 0.5297 -1.3462 -2.6741 H 1 noname 0.0625 42 H22 -5.6986 -4.0914 9.2898 H 1 noname 0.0230 43 H23 -6.9546 -4.4731 8.0876 H 1 noname 0.0230 44 H24 -5.4195 -5.3740 8.0876 H 1 noname 0.0230 45 H25 0.9520 -4.4863 1.1420 H 1 noname 0.0622 46 H26 1.6636 -3.5298 -2.9847 H 1 noname 0.0622 47 H27 1.8748 -5.0999 -1.0766 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 12 14 1 14 13 15 2 15 13 16 1 16 14 17 1 17 15 18 1 18 16 19 2 19 18 20 2 20 19 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 11 33 1 34 11 34 1 35 11 35 1 36 12 36 1 37 12 37 1 38 14 38 1 39 14 39 1 40 15 40 1 41 16 41 1 42 17 42 1 43 17 43 1 44 17 44 1 45 18 45 1 46 19 46 1 47 20 47 1 @SUBSTRUCTURE 1 noname 1