@MOLECULE 121231135 43 46 1 SMALL USER_CHARGES @ATOM 1 P1 -0.1417 1.8984 -2.5115 P 1 noname -0.0605 2 O1 0.4228 0.6383 -3.2923 O.3 1 noname -0.1767 3 O2 0.6592 3.1611 -3.0448 O.3 1 noname -0.1767 4 O3 -1.5655 2.0628 -2.8188 O.2 1 noname -0.2275 5 N1 0.2055 1.6951 -0.9068 N.3 1 noname 0.0094 6 C1 -0.8397 1.0367 -0.0727 C.3 1 noname 0.0698 7 C2 -0.5683 2.5561 0.0380 C.3 1 noname 0.0698 8 C3 -0.3855 0.1870 1.0738 C.2 1 noname -0.0317 9 C4 0.1373 3.0519 1.2587 C.2 1 noname -0.0317 10 C5 0.2919 0.7455 2.2309 C.2 1 noname -0.0302 11 C6 0.5696 2.1687 2.3216 C.2 1 noname -0.0302 12 C7 0.3473 4.4702 1.3636 C.2 1 noname -0.0469 13 C8 -0.6443 -1.2239 1.0104 C.2 1 noname -0.0469 14 C9 1.2117 2.7395 3.4880 C.2 1 noname -0.0444 15 C10 0.6710 -0.1426 3.3184 C.2 1 noname -0.0444 16 C11 0.9801 4.9654 2.5347 C.2 1 noname -0.0575 17 C12 -0.2376 -2.0457 2.1079 C.2 1 noname -0.0575 18 C13 1.4051 4.1361 3.5951 C.2 1 noname -0.0566 19 C14 0.4109 -1.5361 3.2670 C.2 1 noname -0.0566 20 C15 1.8120 0.5030 -3.0312 C.3 1 noname 0.0587 21 C16 0.4509 3.2979 -4.4428 C.3 1 noname 0.0587 22 C17 2.3564 -0.7125 -3.7843 C.3 1 noname -0.0406 23 C18 1.2228 4.5148 -4.9568 C.3 1 noname -0.0406 24 H1 -1.7811 0.7805 -0.5710 H 1 noname 0.0547 25 H2 -1.3588 3.1958 -0.3905 H 1 noname 0.0547 26 H3 -1.1088 -1.6319 0.1991 H 1 noname 0.0626 27 H4 0.0507 5.1017 0.6196 H 1 noname 0.0626 28 H5 1.1357 0.2464 4.1389 H 1 noname 0.0629 29 H6 1.5278 2.1273 4.2401 H 1 noname 0.0629 30 H7 -0.4218 -3.0477 2.0570 H 1 noname 0.0622 31 H8 1.1354 5.9705 2.6134 H 1 noname 0.0622 32 H9 0.6796 -2.1516 4.0347 H 1 noname 0.0622 33 H10 1.8438 4.5373 4.4240 H 1 noname 0.0622 34 H11 1.9690 0.3676 -1.9611 H 1 noname 0.0573 35 H12 2.3334 1.4003 -3.3642 H 1 noname 0.0573 36 H13 -0.6126 3.4322 -4.6403 H 1 noname 0.0573 37 H14 0.8047 2.4016 -4.9522 H 1 noname 0.0573 38 H15 1.0629 4.6198 -6.0298 H 1 noname 0.0254 39 H16 3.4228 -0.8164 -3.5839 H 1 noname 0.0254 40 H17 1.8350 -1.6098 -3.4512 H 1 noname 0.0254 41 H18 2.1994 -0.5771 -4.8544 H 1 noname 0.0254 42 H19 0.8690 5.4112 -4.4473 H 1 noname 0.0254 43 H20 2.2863 4.3805 -4.7593 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 5 1 5 2 20 1 6 3 21 1 7 5 6 1 8 5 7 1 9 6 7 1 10 6 8 1 11 6 24 1 12 7 9 1 13 7 25 1 14 8 10 1 15 8 13 2 16 9 11 1 17 9 12 2 18 10 11 1 19 10 15 2 20 11 14 2 21 12 16 1 22 12 27 1 23 13 17 1 24 13 26 1 25 14 18 1 26 14 29 1 27 15 19 1 28 15 28 1 29 16 18 2 30 16 31 1 31 17 19 2 32 17 30 1 33 18 33 1 34 19 32 1 35 20 22 1 36 20 34 1 37 20 35 1 38 21 23 1 39 21 36 1 40 21 37 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 38 1 45 23 42 1 46 23 43 1 @SUBSTRUCTURE 1 noname 1