@MOLECULE DB01529 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4793 3.8242 0.7104 O.2 1 noname -0.2901 2 C1 -2.9107 3.0548 1.5961 C.2 1 noname 0.0496 3 N1 -3.2000 3.6454 2.9451 N.3 1 noname -0.0653 4 C2 -3.1113 1.5185 1.2041 C.3 1 noname 0.0976 5 C3 -4.4968 3.3550 3.5916 C.3 1 noname 0.0058 6 C4 -3.2352 5.1194 2.8655 C.3 1 noname 0.0058 7 C5 -2.3730 1.2932 -0.1429 C.2 1 noname -0.0464 8 C6 -4.6580 1.2753 1.1013 C.2 1 noname -0.0464 9 C7 -2.4025 0.6085 2.3365 C.3 1 noname -0.0092 10 C8 -5.5003 4.4787 3.2836 C.3 1 noname -0.0387 11 C9 -4.6813 5.5543 2.5774 C.3 1 noname -0.0387 12 C10 -3.0553 0.6655 -1.2608 C.2 1 noname -0.0517 13 C11 -0.9479 1.5749 -0.3322 C.2 1 noname -0.0517 14 C12 -5.5711 2.2423 0.4908 C.2 1 noname -0.0517 15 C13 -5.2811 0.0318 1.5401 C.2 1 noname -0.0517 16 C14 -0.9222 0.9470 2.6670 C.3 1 noname 0.0026 17 C15 -2.4157 -0.9465 2.2209 C.3 1 noname -0.0596 18 C16 -2.3718 0.2604 -2.4476 C.2 1 noname -0.0591 19 C17 -0.2343 1.1775 -1.4964 C.2 1 noname -0.0591 20 C18 -6.9749 2.0090 0.3468 C.2 1 noname -0.0591 21 C19 -6.6644 -0.2553 1.3992 C.2 1 noname -0.0591 22 N2 -0.3984 0.3264 3.8995 N.3 1 noname -0.2984 23 C20 -0.9673 0.5090 -2.5278 C.2 1 noname -0.0613 24 C21 -7.4854 0.7512 0.7985 C.2 1 noname -0.0613 25 C22 1.0825 0.4030 3.7437 C.3 1 noname 0.0219 26 C23 -1.0181 0.9501 5.1047 C.3 1 noname 0.0219 27 C24 1.9075 0.8023 5.0111 C.3 1 noname 0.0595 28 C25 -0.1667 2.0408 5.8302 C.3 1 noname 0.0595 29 O2 1.2438 1.6808 5.9674 O.3 1 noname -0.3786 30 H1 -4.8706 2.4466 3.1193 H 1 noname 0.0435 31 H2 -4.3076 3.3730 4.6649 H 1 noname 0.0435 32 H3 -2.9704 5.4863 3.8571 H 1 noname 0.0435 33 H4 -2.6286 5.3943 2.0027 H 1 noname 0.0435 34 H5 -3.0751 0.8802 3.1501 H 1 noname 0.0330 35 H6 -6.2251 4.0924 2.5669 H 1 noname 0.0280 36 H7 -5.8400 4.8929 4.2328 H 1 noname 0.0280 37 H8 -4.8610 6.5031 3.0830 H 1 noname 0.0280 38 H9 -4.8587 5.4658 1.5056 H 1 noname 0.0280 39 H10 -4.1297 0.4903 -1.2067 H 1 noname 0.0625 40 H11 -0.3879 2.1093 0.4352 H 1 noname 0.0625 41 H12 -5.1830 3.1916 0.1217 H 1 noname 0.0625 42 H13 -4.6683 -0.7391 2.0075 H 1 noname 0.0625 43 H14 -0.3191 0.5178 1.8668 H 1 noname 0.0434 44 H15 -0.8847 2.0186 2.8629 H 1 noname 0.0434 45 H16 -2.4194 -1.3849 3.2189 H 1 noname 0.0234 46 H17 -3.3084 -1.2632 1.6816 H 1 noname 0.0234 47 H18 -1.5285 -1.2783 1.6816 H 1 noname 0.0234 48 H19 -2.9050 -0.2231 -3.2661 H 1 noname 0.0622 49 H20 0.8327 1.3775 -1.5945 H 1 noname 0.0622 50 H21 -7.6310 2.7615 -0.0906 H 1 noname 0.0622 51 H22 -7.0774 -1.2058 1.7370 H 1 noname 0.0622 52 H23 -0.4310 0.1736 -3.4155 H 1 noname 0.0622 53 H24 -8.5501 0.5503 0.6794 H 1 noname 0.0622 54 H25 1.3783 -0.6171 3.4985 H 1 noname 0.0454 55 H26 1.2336 1.2033 3.0192 H 1 noname 0.0454 56 H27 -1.9031 1.4584 4.7219 H 1 noname 0.0454 57 H28 -1.1252 0.1268 5.8110 H 1 noname 0.0454 58 H29 2.0782 -0.1148 5.5749 H 1 noname 0.0579 59 H30 2.7544 1.3919 4.6600 H 1 noname 0.0579 60 H31 -0.1650 2.9246 5.1923 H 1 noname 0.0579 61 H32 -0.5350 2.1082 6.8539 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 2 14 8 15 1 15 9 16 1 16 9 17 1 17 10 11 1 18 12 18 1 19 13 19 2 20 14 20 1 21 15 21 2 22 16 22 1 23 18 23 2 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 22 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 19 49 1 53 20 50 1 54 21 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 28 60 1 64 28 61 1 @SUBSTRUCTURE 1 noname 1