@MOLECULE DB01173 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1541 -2.2924 0.4104 O.3 1 noname -0.3673 2 C1 -0.7382 -1.2145 -0.3061 C.3 1 noname 0.1080 3 C2 -1.1327 -3.2965 0.6356 C.3 1 noname 0.0607 4 C3 0.2679 -0.1821 -0.5376 C.2 1 noname -0.0466 5 C4 -1.8404 -0.6544 0.4704 C.2 1 noname -0.0404 6 C5 -0.5034 -4.4579 1.4076 C.3 1 noname 0.0212 7 C6 1.3047 -0.0058 0.3713 C.2 1 noname -0.0455 8 C7 0.1890 0.6244 -1.6669 C.2 1 noname -0.0499 9 C8 -3.1275 -0.6480 -0.0544 C.2 1 noname -0.0477 10 C9 -1.6027 -0.1277 1.7346 C.2 1 noname -0.0477 11 N1 -1.5108 -5.4917 1.6394 N.3 1 noname -0.3070 12 C10 2.2625 0.9770 0.1508 C.2 1 noname -0.0636 13 C11 1.3876 -0.8530 1.5574 C.3 1 noname 0.0012 14 C12 1.1468 1.6073 -1.8874 C.2 1 noname -0.0672 15 C13 -4.1769 -0.1148 0.6849 C.2 1 noname -0.0580 16 C14 -2.6521 0.4055 2.4739 C.2 1 noname -0.0580 17 C15 -0.9095 -6.6015 2.3771 C.3 1 noname -0.0135 18 C16 -2.6146 -4.9309 2.4170 C.3 1 noname -0.0135 19 C17 2.1836 1.7836 -0.9785 C.2 1 noname -0.0630 20 C18 -3.9392 0.4120 1.9490 C.2 1 noname -0.0610 21 H1 -1.1057 -1.6020 -1.2563 H 1 noname 0.0707 22 H2 -1.8831 -2.8328 1.2757 H 1 noname 0.0580 23 H3 -1.4097 -3.6597 -0.3541 H 1 noname 0.0580 24 H4 0.2495 -4.9116 0.7630 H 1 noname 0.0454 25 H5 -0.2239 -4.0847 2.3928 H 1 noname 0.0454 26 H6 -0.6240 0.4861 -2.3797 H 1 noname 0.0626 27 H7 -3.3139 -1.0610 -1.0458 H 1 noname 0.0626 28 H8 -0.5934 -0.1328 2.1462 H 1 noname 0.0626 29 H9 3.0756 1.1153 0.8636 H 1 noname 0.0625 30 H10 1.3667 -1.9008 1.2578 H 1 noname 0.0280 31 H11 2.3168 -0.6454 2.0880 H 1 noname 0.0280 32 H12 0.5412 -0.6454 2.2121 H 1 noname 0.0280 33 H13 1.0849 2.2398 -2.7729 H 1 noname 0.0622 34 H14 -5.1862 -0.1097 0.2733 H 1 noname 0.0622 35 H15 -2.4657 0.8186 3.4652 H 1 noname 0.0622 36 H16 -1.0071 -6.4214 3.4477 H 1 noname 0.0394 37 H17 -1.4190 -7.5292 2.1168 H 1 noname 0.0394 38 H18 0.1460 -6.6813 2.1168 H 1 noname 0.0394 39 H19 -2.4016 -5.0391 3.4805 H 1 noname 0.0394 40 H20 -2.7294 -3.8743 2.1751 H 1 noname 0.0394 41 H21 -3.5357 -5.4611 2.1751 H 1 noname 0.0394 42 H22 2.9347 2.5543 -1.1513 H 1 noname 0.0622 43 H23 -4.7621 0.8301 2.5288 H 1 noname 0.0622 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 2 14 9 15 1 15 10 16 2 16 11 17 1 17 11 18 1 18 12 19 2 19 14 19 1 20 15 20 2 21 16 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 6 24 1 26 6 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1