@MOLECULE DB00938 67 68 1 SMALL USER_CHARGES @ATOM 1 O1 -5.4203 -2.6825 1.0975 O.3 1 noname -0.3813 2 C1 -4.5278 -1.6198 0.7966 C.3 1 noname 0.0467 3 C2 -6.5473 -2.1713 1.7939 C.3 1 noname 0.0467 4 C3 -3.3135 -2.1705 0.0463 C.3 1 noname -0.0293 5 C4 -7.5090 -3.3164 2.1180 C.3 1 noname -0.0296 6 C5 -2.3519 -1.0255 -0.2778 C.3 1 noname -0.0470 7 C6 -8.7233 -2.7656 2.8684 C.3 1 noname -0.0511 8 C7 -1.1376 -1.5762 -1.0282 C.3 1 noname 0.0054 9 C8 -9.6849 -3.9107 3.1925 C.3 1 noname -0.0520 10 C9 -0.2200 -0.4836 -1.3375 C.2 1 noname -0.0579 11 C10 -10.8992 -3.3599 3.9428 C.3 1 noname -0.0406 12 C11 0.7828 -0.1423 -0.4375 C.2 1 noname -0.0653 13 C12 -0.3491 0.2154 -2.5320 C.2 1 noname -0.0653 14 C13 -11.8608 -4.5050 4.2670 C.3 1 noname -0.0047 15 C14 1.6564 0.8980 -0.7320 C.2 1 noname -0.0635 16 C15 0.5245 1.2557 -2.8265 C.2 1 noname -0.0635 17 N1 -13.0212 -3.9787 4.9840 N.3 1 noname -0.3137 18 C16 1.5273 1.5970 -1.9265 C.2 1 noname -0.0696 19 C17 -13.9401 -5.0728 5.2937 C.3 1 noname 0.0256 20 C18 -15.1544 -4.5221 6.0441 C.3 1 noname 0.0915 21 O2 -14.7265 -3.9074 7.2505 O.3 1 noname -0.3870 22 C19 -16.0720 -5.6148 6.3534 C.2 1 noname -0.0508 23 C20 -17.3719 -5.5910 5.8617 C.2 1 noname -0.0275 24 C21 -15.6457 -6.6788 7.1396 C.2 1 noname -0.0385 25 C22 -18.2455 -6.6312 6.1562 C.2 1 noname -0.0119 26 C23 -16.5193 -7.7191 7.4341 C.2 1 noname -0.0255 27 C24 -17.8192 -7.6953 6.9424 C.2 1 noname 0.0106 28 C25 -19.6109 -6.6062 5.6397 C.3 1 noname 0.0708 29 O3 -18.6677 -8.7056 7.2284 O.3 1 noname -0.2833 30 O4 -19.8283 -7.7461 4.8213 O.3 1 noname -0.3914 31 H1 -5.0745 -0.9640 0.1190 H 1 noname 0.0566 32 H2 -4.1869 -1.2444 1.7615 H 1 noname 0.0566 33 H3 -6.1564 -1.7823 2.7341 H 1 noname 0.0566 34 H4 -7.0440 -1.5019 1.0916 H 1 noname 0.0566 35 H5 -2.7917 -2.8339 0.7361 H 1 noname 0.0290 36 H6 -3.6794 -2.5534 -0.9064 H 1 noname 0.0290 37 H7 -7.8748 -3.6993 1.1653 H 1 noname 0.0290 38 H8 -6.9872 -3.9797 2.8078 H 1 noname 0.0290 39 H9 -2.8737 -0.3621 -0.9676 H 1 noname 0.0271 40 H10 -1.9860 -0.6426 0.6749 H 1 noname 0.0271 41 H11 -8.3574 -2.3827 3.8211 H 1 noname 0.0267 42 H12 -9.2451 -2.1023 2.1786 H 1 noname 0.0267 43 H13 -0.6001 -2.2350 -0.3461 H 1 noname 0.0316 44 H14 -1.4878 -1.9545 -1.9885 H 1 noname 0.0316 45 H15 -10.0508 -4.2936 2.2398 H 1 noname 0.0267 46 H16 -9.1631 -4.5740 3.8823 H 1 noname 0.0267 47 H17 -10.5333 -2.9770 4.8955 H 1 noname 0.0279 48 H18 -11.4210 -2.6966 3.2531 H 1 noname 0.0279 49 H19 0.8841 -0.6904 0.4992 H 1 noname 0.0625 50 H20 -1.1355 -0.0522 -3.2378 H 1 noname 0.0625 51 H21 -12.2420 -4.8918 3.3219 H 1 noname 0.0427 52 H22 -11.3543 -5.1722 4.9644 H 1 noname 0.0427 53 H23 2.4428 1.1656 -0.0262 H 1 noname 0.0622 54 H24 0.4232 1.8038 -3.7632 H 1 noname 0.0622 55 H25 -13.1657 -3.0092 5.2276 H 1 noname 0.1223 56 H26 2.2123 2.4127 -2.1574 H 1 noname 0.0622 57 H27 -14.2907 -5.4513 4.3336 H 1 noname 0.0458 58 H28 -13.4031 -5.7318 5.9760 H 1 noname 0.0458 59 H29 -15.6906 -3.7608 5.4776 H 1 noname 0.0665 60 H30 -14.4991 -4.5848 7.8916 H 1 noname 0.2109 61 H31 -17.7062 -4.7565 5.2451 H 1 noname 0.0631 62 H32 -14.6264 -6.6975 7.5252 H 1 noname 0.0627 63 H33 -16.1851 -8.5535 8.0506 H 1 noname 0.0650 64 H34 -20.2813 -6.7099 6.4929 H 1 noname 0.0615 65 H35 -19.6929 -5.7391 4.9844 H 1 noname 0.0615 66 H36 -18.7455 -8.7983 8.1808 H 1 noname 0.2182 67 H37 -19.9751 -8.5154 5.3766 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 2 12 10 13 1 13 11 14 1 14 12 15 1 15 13 16 2 16 14 17 1 17 15 18 2 18 16 18 1 19 17 19 1 20 19 20 1 21 20 21 1 22 20 22 1 23 22 23 2 24 22 24 1 25 23 25 1 26 24 26 2 27 25 27 2 28 25 28 1 29 26 27 1 30 27 29 1 31 28 30 1 32 2 31 1 33 2 32 1 34 3 33 1 35 3 34 1 36 4 35 1 37 4 36 1 38 5 37 1 39 5 38 1 40 6 39 1 41 6 40 1 42 7 41 1 43 7 42 1 44 8 43 1 45 8 44 1 46 9 45 1 47 9 46 1 48 11 47 1 49 11 48 1 50 12 49 1 51 13 50 1 52 14 51 1 53 14 52 1 54 15 53 1 55 16 54 1 56 17 55 1 57 18 56 1 58 19 57 1 59 19 58 1 60 20 59 1 61 21 60 1 62 23 61 1 63 24 62 1 64 26 63 1 65 28 64 1 66 28 65 1 67 29 66 1 68 30 67 1 @SUBSTRUCTURE 1 noname 1