@MOLECULE DB07136 66 67 1 SMALL USER_CHARGES @ATOM 1 S1 -7.8950 -2.9537 -0.6688 S 1 noname -0.0609 2 O1 -9.2233 -2.7367 0.1777 O.2 1 noname -0.1929 3 O2 -8.0573 -4.2399 -1.5894 O.2 1 noname -0.1929 4 N1 -7.6105 -1.5643 -1.6630 N.3 1 noname 0.0108 5 C1 -6.5031 -3.1873 0.4483 C.3 1 noname 0.0717 6 C2 -8.7266 -1.3927 -2.5916 C.3 1 noname 0.1084 7 C3 -5.1993 -3.1774 -0.3523 C.3 1 noname -0.0315 8 P1 -8.4556 -0.0691 -3.5387 P 1 noname 0.0302 9 C4 -10.0221 -1.1977 -1.8013 C.3 1 noname -0.0193 10 C5 -4.0162 -3.3759 0.5973 C.3 1 noname -0.0266 11 O3 -9.5550 0.0999 -4.4533 O.2 1 noname -0.2576 12 O4 -7.1516 -0.2654 -4.3342 O.3 1 noname -0.2178 13 C6 -8.3220 1.2712 -2.5857 C.3 1 noname 0.0479 14 C7 -11.1902 -1.0181 -2.7730 C.3 1 noname -0.0605 15 C8 -9.8982 0.0451 -0.9175 C.3 1 noname -0.0605 16 C9 -2.7721 -3.3665 -0.1667 C.2 1 noname -0.0549 17 C10 -8.0707 2.4985 -3.4639 C.3 1 noname 0.0807 18 C11 -2.0982 -2.1702 -0.3829 C.2 1 noname -0.0572 19 C12 -2.2614 -4.5540 -0.6779 C.2 1 noname -0.0572 20 C13 -7.9525 3.6845 -2.6206 C.2 1 noname -0.0463 21 C14 -6.8345 2.3124 -4.2181 C.2 1 noname 0.1391 22 C15 -0.9138 -2.1612 -1.1103 C.2 1 noname -0.0605 23 C16 -1.0770 -4.5451 -1.4053 C.2 1 noname -0.0605 24 C17 -8.8365 4.7446 -2.7842 C.2 1 noname -0.0445 25 C18 -6.9559 3.7534 -1.6541 C.2 1 noname -0.0526 26 O5 -6.8578 2.3187 -5.4678 O.2 1 noname -0.2530 27 O6 -5.6662 2.1335 -3.5656 O.3 1 noname -0.2166 28 C19 -0.4031 -3.3487 -1.6215 C.2 1 noname -0.0616 29 C20 -8.7239 5.8736 -1.9814 C.2 1 noname -0.0463 30 C21 -6.8433 4.8825 -0.8512 C.2 1 noname -0.0569 31 C22 -7.7273 5.9426 -1.0148 C.2 1 noname -0.0524 32 C23 -9.6525 6.9871 -2.1532 C.3 1 noname 0.0179 33 N2 -9.1090 7.9283 -3.1311 N.3 1 noname -0.3265 34 H1 -6.8488 -0.9020 -1.6988 H 1 noname 0.1451 35 H2 -6.4142 -2.3211 1.1041 H 1 noname 0.0477 36 H3 -6.5422 -4.1905 0.8728 H 1 noname 0.0477 37 H4 -8.7909 -2.3369 -3.1325 H 1 noname 0.0611 38 H5 -5.2261 -4.0478 -1.0079 H 1 noname 0.0283 39 H6 -5.0981 -2.1785 -0.7765 H 1 noname 0.0283 40 H7 -10.2012 -2.0721 -1.1756 H 1 noname 0.0321 41 H8 -3.9714 -2.5069 1.2537 H 1 noname 0.0316 42 H9 -4.0994 -4.3762 1.0223 H 1 noname 0.0316 43 H10 -6.4184 -0.3758 -3.7245 H 1 noname 0.2237 44 H11 -9.2877 1.4462 -2.1114 H 1 noname 0.0405 45 H12 -7.4261 1.1631 -1.9743 H 1 noname 0.0405 46 H13 -12.1127 -0.8763 -2.2100 H 1 noname 0.0234 47 H14 -11.0098 -0.1454 -3.4007 H 1 noname 0.0234 48 H15 -11.2803 -1.9047 -3.4007 H 1 noname 0.0234 49 H16 -9.9277 -0.2504 0.1312 H 1 noname 0.0234 50 H17 -8.9538 0.5473 -1.1271 H 1 noname 0.0234 51 H18 -10.7250 0.7239 -1.1271 H 1 noname 0.0234 52 H19 -8.8805 2.6655 -4.1741 H 1 noname 0.0466 53 H20 -2.4987 -1.2390 0.0180 H 1 noname 0.0625 54 H21 -2.7898 -5.4922 -0.5084 H 1 noname 0.0625 55 H22 -0.3854 -1.2231 -1.2798 H 1 noname 0.0622 56 H23 -0.6765 -5.4762 -1.8062 H 1 noname 0.0622 57 H24 -9.6180 4.6905 -3.5422 H 1 noname 0.0629 58 H25 -6.2626 2.9221 -1.5258 H 1 noname 0.0625 59 H26 -5.8217 2.1573 -2.6186 H 1 noname 0.2213 60 H27 0.5257 -3.3417 -2.1918 H 1 noname 0.0622 61 H28 -6.0618 4.9366 -0.0933 H 1 noname 0.0622 62 H29 -7.6391 6.8280 -0.3852 H 1 noname 0.0626 63 H30 -10.5629 6.5731 -2.5866 H 1 noname 0.0476 64 H31 -9.6931 7.5125 -1.1991 H 1 noname 0.0476 65 H32 -8.1638 7.8161 -3.4689 H 1 noname 0.1187 66 H33 -9.6788 8.6908 -3.4689 H 1 noname 0.1187 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 8 6 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 8 13 1 13 9 14 1 14 9 15 1 15 10 16 1 16 17 13 1 17 16 18 2 18 16 19 1 19 17 20 1 20 17 21 1 21 18 22 1 22 19 23 2 23 20 24 2 24 20 25 1 25 21 26 2 26 21 27 1 27 22 28 2 28 23 28 1 29 24 29 1 30 25 30 2 31 29 31 2 32 29 32 1 33 30 31 1 34 32 33 1 35 4 34 1 36 5 35 1 37 5 36 1 38 6 37 1 39 7 38 1 40 7 39 1 41 9 40 1 42 10 41 1 43 10 42 1 44 12 43 1 45 13 44 1 46 13 45 1 47 14 46 1 48 14 47 1 49 14 48 1 50 15 49 1 51 15 50 1 52 15 51 1 53 17 52 1 54 18 53 1 55 19 54 1 56 22 55 1 57 23 56 1 58 24 57 1 59 25 58 1 60 27 59 1 61 28 60 1 62 30 61 1 63 31 62 1 64 32 63 1 65 32 64 1 66 33 65 1 67 33 66 1 @SUBSTRUCTURE 1 noname 1