@MOLECULE 76967634 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5758 9.3442 7.9973 O.3 1 noname -0.1742 2 O2 0.8887 5.5896 0.7760 O.3 1 noname -0.2748 3 O3 1.3063 -0.0300 -0.2937 O.3 1 noname -0.3728 4 O4 -2.7217 6.5690 6.2681 O.2 1 noname -0.2766 5 O5 -2.1037 11.0192 6.3661 O.2 1 noname -0.2394 6 N1 -1.6460 7.9684 7.9676 N.3 1 noname 0.0575 7 N2 -0.2320 1.5272 -0.1060 N.2 1 noname -0.1968 8 C1 -1.5142 8.6906 5.7337 C.3 1 noname 0.1261 9 C2 0.0201 8.4943 5.5061 C.3 1 noname -0.0071 10 C3 0.3017 7.6139 4.3590 C.2 1 noname -0.0652 11 C4 -2.0670 7.5761 6.6139 C.2 1 noname 0.0985 12 C5 -1.7774 9.8540 6.6797 C.2 1 noname 0.1724 13 C6 1.1039 3.5447 -0.7074 C.3 1 noname 0.0662 14 C7 0.1471 6.1959 4.4398 C.2 1 noname -0.0471 15 C8 0.6804 8.2971 3.1671 C.2 1 noname -0.0471 16 C9 0.8931 4.1561 0.6666 C.3 1 noname 0.0590 17 C10 0.9160 2.1066 -0.4924 C.2 1 noname 0.0488 18 C11 0.6812 6.1294 2.0306 C.2 1 noname 0.0000 19 C12 0.3313 5.4418 3.2584 C.2 1 noname -0.0292 20 C13 0.8694 7.5476 1.9823 C.2 1 noname -0.0292 21 C14 1.9050 1.1400 -0.6171 C.2 1 noname 0.0468 22 C15 0.0023 0.2078 0.0109 C.2 1 noname 0.0939 23 C16 -0.9552 -0.7824 0.3521 C.2 1 noname -0.0159 24 C17 3.2956 1.3428 -1.0129 C.3 1 noname 0.0506 25 C18 -0.5698 -2.1689 0.3023 C.2 1 noname -0.0171 26 C19 -2.3035 -0.4172 0.7138 C.2 1 noname -0.0171 27 C20 -1.5180 -3.1920 0.6067 C.2 1 noname -0.0477 28 C21 -3.2638 -1.4303 1.0226 C.2 1 noname -0.0477 29 C22 -2.8461 -2.7962 0.9601 C.2 1 noname -0.0410 30 H1 -2.0395 8.7527 4.7840 H 1 noname 0.0510 31 H2 0.4700 8.0741 6.4056 H 1 noname 0.0329 32 H3 0.3982 9.4835 5.2478 H 1 noname 0.0329 33 H4 0.3384 3.9131 -1.3903 H 1 noname 0.0356 34 H5 2.1093 3.8000 -1.0423 H 1 noname 0.0356 35 H6 -0.0888 5.7420 5.3223 H 1 noname 0.0626 36 H7 0.8128 9.3084 3.1683 H 1 noname 0.0626 37 H8 -0.0203 3.7553 1.1063 H 1 noname 0.0575 38 H9 1.6827 3.7879 1.3216 H 1 noname 0.0575 39 H10 0.2196 4.4280 3.2694 H 1 noname 0.0650 40 H11 1.1343 8.0083 1.1116 H 1 noname 0.0650 41 H12 -1.4529 7.3683 8.7047 H 1 noname 0.1650 42 H13 3.5037 0.7688 -1.9159 H 1 noname 0.0301 43 H14 3.4673 2.4014 -1.2078 H 1 noname 0.0301 44 H15 3.9540 1.0095 -0.2107 H 1 noname 0.0301 45 H16 0.3853 -2.4213 0.0482 H 1 noname 0.0630 46 H17 -2.5722 0.5661 0.7492 H 1 noname 0.0630 47 H18 -1.2557 -4.1771 0.5731 H 1 noname 0.0622 48 H19 -4.2199 -1.1855 1.2802 H 1 noname 0.0622 49 H20 -3.5277 -3.5230 1.1780 H 1 noname 0.0622 @BOND 1 1 6 1 2 1 12 1 3 2 16 1 4 2 18 1 5 3 21 1 6 3 22 1 7 4 11 2 8 5 12 2 9 6 11 1 10 6 41 1 11 7 17 1 12 7 22 2 13 8 9 1 14 8 11 1 15 8 12 1 16 8 30 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 14 2 21 10 15 1 22 13 16 1 23 13 17 1 24 13 33 1 25 13 34 1 26 14 19 1 27 14 35 1 28 15 20 2 29 15 36 1 30 16 37 1 31 16 38 1 32 17 21 2 33 18 19 2 34 18 20 1 35 19 39 1 36 20 40 1 37 21 24 1 38 22 23 1 39 23 25 2 40 23 26 1 41 24 42 1 42 24 43 1 43 24 44 1 44 25 27 1 45 25 45 1 46 26 28 2 47 26 46 1 48 27 29 2 49 27 47 1 50 28 29 1 51 28 48 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1