@MOLECULE 70237190 48 48 1 SMALL USER_CHARGES @ATOM 1 P1 -2.5367 3.2905 0.4229 P 1 noname 0.0288 2 O1 -1.9493 1.8078 0.4079 O.3 1 noname -0.1195 3 O2 -2.2173 3.8724 1.8581 O.3 1 noname -0.1624 4 O3 -4.1163 3.2726 0.2595 O.3 1 noname -0.1624 5 O4 -1.9689 4.1604 -0.6172 O.2 1 noname -0.1934 6 C1 0.5508 1.4254 -1.3223 C.3 1 noname 0.0308 7 C2 -2.5798 -0.7588 -4.6803 C.3 1 noname 0.0163 8 C3 -0.9082 1.0150 -1.6426 C.2 1 noname -0.0056 9 C4 -2.4459 -0.0849 -3.3229 C.2 1 noname -0.0511 10 C5 1.2793 0.2229 -0.5853 C.3 1 noname -0.0468 11 C6 -2.2612 -2.2999 -4.5380 C.3 1 noname -0.0469 12 C7 -1.1780 0.3721 -2.8812 C.2 1 noname -0.0491 13 C8 1.3376 1.9235 -2.6069 C.3 1 noname -0.0557 14 C9 0.6316 2.6689 -0.3553 C.3 1 noname -0.0557 15 C10 -1.8014 -0.0867 -5.8473 C.3 1 noname -0.0558 16 C11 -3.9602 -0.5524 -5.3486 C.3 1 noname -0.0558 17 C12 -2.0467 1.1641 -0.7896 C.2 1 noname -0.0003 18 C13 -3.4977 -0.0136 -2.3690 C.2 1 noname -0.0549 19 C14 -3.2931 0.5877 -1.1119 C.2 1 noname -0.0128 20 C15 1.5143 -1.0907 -1.3487 C.3 1 noname -0.0645 21 C16 -0.8673 -2.7353 -4.0437 C.3 1 noname -0.0645 22 H1 0.7175 -0.0639 0.3059 H 1 noname 0.0272 23 H2 2.2759 0.5089 -0.2427 H 1 noname 0.0272 24 H3 -2.9492 -2.7143 -3.8065 H 1 noname 0.0272 25 H4 -2.3987 -2.8451 -5.4743 H 1 noname 0.0272 26 H5 -0.3982 0.1980 -3.5052 H 1 noname 0.0629 27 H6 2.2934 2.3942 -2.3755 H 1 noname 0.0239 28 H7 0.7332 2.6740 -3.1272 H 1 noname 0.0239 29 H8 1.5475 1.1408 -3.3349 H 1 noname 0.0239 30 H9 1.6403 2.8165 0.0536 H 1 noname 0.0239 31 H10 0.3890 3.6006 -0.8839 H 1 noname 0.0239 32 H11 -0.0416 2.5116 0.4874 H 1 noname 0.0239 33 H12 -1.9676 -0.6489 -6.7662 H 1 noname 0.0239 34 H13 -2.1546 0.9361 -5.9782 H 1 noname 0.0239 35 H14 -0.7364 -0.0764 -5.6153 H 1 noname 0.0239 36 H15 -3.9775 -1.0624 -6.3118 H 1 noname 0.0239 37 H16 -4.7397 -0.9623 -4.7064 H 1 noname 0.0239 38 H17 -4.1358 0.5129 -5.4983 H 1 noname 0.0239 39 H18 -4.4213 -0.4146 -2.5650 H 1 noname 0.0626 40 H19 -4.0673 0.6016 -0.4415 H 1 noname 0.0650 41 H20 2.0222 -1.8029 -0.6984 H 1 noname 0.0231 42 H21 0.5561 -1.5047 -1.6628 H 1 noname 0.0231 43 H22 2.1310 -0.8957 -2.2260 H 1 noname 0.0231 44 H23 -0.8192 -3.8235 -4.0048 H 1 noname 0.0231 45 H24 -0.6913 -2.3280 -3.0481 H 1 noname 0.0231 46 H25 -0.1060 -2.3622 -4.7288 H 1 noname 0.0231 47 H26 -4.5154 2.7671 0.9981 H 1 noname 0.2283 48 H27 -2.6471 3.3148 2.5398 H 1 noname 0.2283 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 2 5 2 17 1 6 3 48 1 7 4 47 1 8 6 8 1 9 6 10 1 10 6 13 1 11 6 14 1 12 7 9 1 13 7 11 1 14 7 15 1 15 7 16 1 16 8 12 1 17 8 17 2 18 9 12 2 19 9 18 1 20 10 20 1 21 10 22 1 22 10 23 1 23 11 21 1 24 11 24 1 25 11 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 19 1 40 18 19 2 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 21 46 1 @SUBSTRUCTURE 1 noname 1