@MOLECULE DB04289 53 58 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2276 -3.7921 -2.9577 O.2 1 noname -0.2948 2 C1 -1.5230 -3.5289 -1.9593 C.2 1 noname 0.0160 3 N1 -1.3861 -4.5087 -0.8594 N.3 1 noname -0.0661 4 C2 -0.8147 -2.2326 -1.8622 C.2 1 noname -0.0052 5 C3 -2.4397 -5.5451 -0.7667 C.3 1 noname 0.0190 6 C4 -0.0582 -4.9103 -0.3168 C.3 1 noname 0.0190 7 C5 -0.2644 -1.7165 -0.6410 C.2 1 noname -0.0011 8 C6 -0.6178 -1.5803 -3.1163 C.2 1 noname -0.0107 9 C7 -2.7721 -5.6043 0.7571 C.3 1 noname 0.0125 10 C8 -0.2926 -4.9110 1.2151 C.3 1 noname 0.0125 11 C9 0.5906 -0.6015 -0.7726 C.2 1 noname -0.0220 12 C10 0.2125 -0.4353 -3.2341 C.2 1 noname -0.0308 13 N2 -1.5267 -5.6568 1.6350 N.3 1 noname -0.2897 14 C11 0.8286 -0.0057 -2.0245 C.2 1 noname -0.0787 15 C12 1.3619 0.0582 0.1769 C.2 1 noname -0.0272 16 C13 -1.6118 -5.3707 3.1053 C.3 1 noname 0.0615 17 N3 1.7212 0.9768 -1.8546 N.3 1 noname -0.0756 18 C14 2.0567 1.0306 -0.5459 C.2 1 noname -0.1086 19 C15 -2.1500 -6.4466 3.9625 C.2 1 noname -0.0309 20 C16 -2.5129 -4.2453 3.5164 C.2 1 noname -0.0309 21 C17 -3.1649 -5.9814 4.8478 C.2 1 noname -0.0296 22 C18 -1.7067 -7.7948 4.0108 C.2 1 noname -0.0464 23 C19 -3.4671 -4.6721 4.4835 C.2 1 noname -0.0296 24 C20 -2.6016 -2.9663 2.8931 C.2 1 noname -0.0464 25 C21 -3.7951 -6.8197 5.8104 C.2 1 noname -0.0443 26 C22 -2.3182 -8.6433 4.9818 C.2 1 noname -0.0574 27 C23 -4.6193 -3.8949 4.8195 C.2 1 noname -0.0443 28 C24 -3.7760 -2.2154 3.1706 C.2 1 noname -0.0574 29 C25 -3.3400 -8.1669 5.8600 C.2 1 noname -0.0566 30 C26 -4.7757 -2.6805 4.1004 C.2 1 noname -0.0566 31 H1 -3.3111 -5.1665 -1.3009 H 1 noname 0.0449 32 H2 -1.9871 -6.4912 -1.0635 H 1 noname 0.0449 33 H3 0.1338 -5.9329 -0.6416 H 1 noname 0.0449 34 H4 0.6498 -4.1186 -0.5618 H 1 noname 0.0449 35 H5 -0.4842 -2.1487 0.3352 H 1 noname 0.0637 36 H6 -1.1142 -1.9664 -4.0066 H 1 noname 0.0631 37 H7 -3.2644 -4.6633 1.0028 H 1 noname 0.0444 38 H8 -3.2886 -6.5494 0.9243 H 1 noname 0.0444 39 H9 0.5392 -5.4613 1.6548 H 1 noname 0.0444 40 H10 -0.4721 -3.8746 1.5008 H 1 noname 0.0444 41 H11 0.3659 0.0766 -4.1841 H 1 noname 0.0642 42 H12 1.4108 -0.1420 1.2472 H 1 noname 0.0642 43 H13 -0.5494 -5.1851 3.2636 H 1 noname 0.0570 44 H14 2.0793 1.5736 -2.5865 H 1 noname 0.1522 45 H15 2.7730 1.7441 -0.1384 H 1 noname 0.0789 46 H16 -0.9340 -8.1610 3.3349 H 1 noname 0.0626 47 H17 -1.8160 -2.5843 2.2412 H 1 noname 0.0626 48 H18 -4.5802 -6.4515 6.4709 H 1 noname 0.0629 49 H19 -1.9965 -9.6822 5.0545 H 1 noname 0.0622 50 H20 -5.3356 -4.2094 5.5785 H 1 noname 0.0629 51 H21 -3.9129 -1.2624 2.6596 H 1 noname 0.0622 52 H22 -3.7835 -8.8482 6.5861 H 1 noname 0.0622 53 H23 -5.6799 -2.0944 4.2651 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 14 1 17 13 16 1 18 14 17 1 19 15 18 2 20 16 19 1 21 16 20 1 22 17 18 1 23 19 21 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 25 1 28 21 23 1 29 22 26 2 30 23 27 1 31 24 28 2 32 25 29 2 33 26 29 1 34 27 30 2 35 28 30 1 36 5 31 1 37 5 32 1 38 6 33 1 39 6 34 1 40 7 35 1 41 8 36 1 42 9 37 1 43 9 38 1 44 10 39 1 45 10 40 1 46 12 41 1 47 15 42 1 48 16 43 1 49 17 44 1 50 18 45 1 51 22 46 1 52 24 47 1 53 25 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 30 53 1 @SUBSTRUCTURE 1 noname 1