@MOLECULE 136377 55 59 1 SMALL USER_CHARGES @ATOM 1 P1 8.0362 2.6692 9.2711 P 1 noname -0.2941 2 O1 8.1003 3.9480 9.9301 O.2 1 noname -0.5240 3 O2 6.6317 2.0658 9.4570 O.3 1 noname -0.2975 4 O3 9.0864 1.7233 9.8827 O.3 1 noname -0.5240 5 O4 8.3221 2.8510 7.7689 O.3 1 noname -0.5240 6 C1 6.5685 0.8048 8.8072 C.3 1 noname 0.1312 7 N1 5.2824 0.2522 8.9774 N.3 1 noname 0.0079 8 N2 4.1819 0.7873 8.5815 N.2 1 noname -0.2703 9 C2 5.0104 -0.9158 9.5781 C.2 1 noname 0.0004 10 C3 3.1741 -0.0168 8.9641 C.2 1 noname 0.0928 11 N3 3.6875 -1.1072 9.5494 N.2 1 noname -0.1817 12 C4 1.8187 0.3388 9.0062 C.2 1 noname -0.0068 13 C5 0.8180 -0.6573 9.2491 C.2 1 noname -0.0103 14 C6 1.5485 1.7442 9.0018 C.2 1 noname -0.0103 15 C7 -0.4954 -0.2183 9.5338 C.2 1 noname -0.0226 16 C8 0.2397 2.1680 9.2929 C.2 1 noname -0.0226 17 C9 -0.7773 1.1943 9.5660 C.2 1 noname -0.0156 18 C10 -2.0949 1.6537 9.8543 C.2 1 noname 0.0612 19 C11 -2.5692 2.9679 9.8553 C.2 1 noname 0.0194 20 C12 -3.2392 0.9201 10.1924 C.2 1 noname 0.0444 21 N4 -1.9740 4.1430 9.5474 N.2 1 noname -0.1912 22 N5 -3.8669 2.9680 10.2182 N.3 1 noname -0.0587 23 N6 -4.2664 1.7654 10.4042 N.2 1 noname -0.2971 24 C13 -2.6774 5.3277 9.6050 C.2 1 noname 0.0801 25 C14 -4.6327 4.0956 10.3489 C.2 1 noname -0.0351 26 N7 -1.9747 6.4688 9.2926 N.3 1 noname -0.0698 27 C15 -4.0379 5.3398 10.0303 C.2 1 noname 0.0215 28 C16 -0.6048 6.6642 9.5457 C.2 1 noname 0.1401 29 C17 -2.4203 7.5526 8.5067 C.3 1 noname 0.0523 30 O5 0.0374 6.5561 10.6127 O.2 1 noname -0.2293 31 O6 -0.1573 7.0201 8.2414 O.3 1 noname -0.1849 32 C18 -2.7461 8.7406 9.4142 C.3 1 noname -0.0281 33 C19 -1.1680 7.8648 7.6889 C.3 1 noname 0.0746 34 C20 -3.2292 9.9159 8.5620 C.3 1 noname -0.0612 35 C21 -3.8441 8.3416 10.4021 C.3 1 noname -0.0612 36 H1 6.6895 0.9918 7.7402 H 1 noname 0.0794 37 H2 7.2632 0.1452 9.3271 H 1 noname 0.0794 38 H3 5.7415 -1.5954 10.0161 H 1 noname 0.1032 39 H4 1.0499 -1.7219 9.2181 H 1 noname 0.0630 40 H5 2.3242 2.4775 8.7811 H 1 noname 0.0630 41 H6 -1.2758 -0.9550 9.7249 H 1 noname 0.0629 42 H7 0.0169 3.2348 9.3066 H 1 noname 0.0629 43 H8 -3.3195 -0.1634 10.2790 H 1 noname 0.0864 44 H9 -5.6643 4.0073 10.6895 H 1 noname 0.0815 45 H10 -4.6036 6.2681 10.1092 H 1 noname 0.0670 46 H11 -3.3104 7.2825 7.9386 H 1 noname 0.0504 47 H12 -1.8517 9.0338 9.9640 H 1 noname 0.0314 48 H13 -1.3269 7.5346 6.6624 H 1 noname 0.0590 49 H14 -0.8636 8.8920 7.8901 H 1 noname 0.0590 50 H15 -3.5616 10.7243 9.2132 H 1 noname 0.0234 51 H16 -2.4120 10.2687 7.9329 H 1 noname 0.0234 52 H17 -4.0583 9.5919 7.9329 H 1 noname 0.0234 53 H18 -3.4812 8.4734 11.4214 H 1 noname 0.0234 54 H19 -4.7207 8.9700 10.2444 H 1 noname 0.0234 55 H20 -4.1127 7.2970 10.2444 H 1 noname 0.0234 @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 7 9 1 9 8 10 2 10 9 11 2 11 10 12 1 12 10 11 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 2 25 21 24 2 26 22 25 1 27 22 23 1 28 24 26 1 29 24 27 1 30 25 27 2 31 26 28 1 32 29 26 1 33 28 30 2 34 28 31 1 35 29 32 1 36 29 33 1 37 31 33 1 38 32 34 1 39 32 35 1 40 6 36 1 41 6 37 1 42 9 38 1 43 13 39 1 44 14 40 1 45 15 41 1 46 16 42 1 47 20 43 1 48 25 44 1 49 27 45 1 50 29 46 1 51 32 47 1 52 33 48 1 53 33 49 1 54 34 50 1 55 34 51 1 56 34 52 1 57 35 53 1 58 35 54 1 59 35 55 1 @SUBSTRUCTURE 1 noname 1