[0xPusher]: release 0.0.1 /* START =================== data_7LD _chem_comp.name "(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide" _chem_comp.formula "C20 H25 N3 O" 7LD N1 N1 N 0 1 Y N N -25.976 -12.817 6.961 5.157 0.314 0.448 N1 7LD 1 7LD N3 N2 N 0 1 N N N -21.864 -20.023 10.866 -3.879 0.503 0.291 N3 7LD 2 7LD C4 C1 C 0 1 Y N N -26.221 -12.989 9.395 4.058 2.564 -0.124 C4 7LD 3 7LD C5 C2 C 0 1 Y N N -25.866 -13.776 10.490 2.791 3.064 -0.401 C5 7LD 4 7LD C6 C3 C 0 1 Y N N -24.689 -15.220 9.007 1.704 0.942 -0.174 C6 7LD 5 7LD C7 C4 C 0 1 Y N N -24.779 -14.611 6.745 3.316 -0.941 0.435 C7 7LD 6 7LD C8 C5 C 0 1 Y N N -25.338 -13.597 6.082 4.632 -0.957 0.618 C8 7LD 7 7LD C10 C6 C 0 1 N N N -23.329 -17.078 9.739 -0.607 0.287 0.043 C10 7LD 8 7LD C13 C7 C 0 1 N N N -23.007 -18.837 8.162 -1.324 -1.921 -0.782 C13 7LD 9 7LD C15 C8 C 0 1 N N N -23.988 -15.691 6.352 2.217 -1.970 0.493 C15 7LD 10 7LD C17 C9 C 0 1 N N N -20.534 -20.017 10.238 -3.602 0.630 1.724 C17 7LD 11 7LD C20 C10 C 0 1 N N N -22.772 -22.256 11.381 -4.952 2.472 -0.686 C20 7LD 12 7LD N2 N3 N 0 1 N N N -22.935 -17.809 7.116 -0.063 -2.449 -0.252 N2 7LD 13 7LD C12 C11 C 0 1 N N N -23.226 -18.427 5.814 0.260 -3.748 -0.858 C12 7LD 14 7LD C11 C12 C 0 1 N N R -23.992 -16.826 7.392 1.048 -1.516 -0.393 C11 7LD 15 7LD C3 C13 C 0 1 Y N N -25.080 -14.430 8.019 2.993 0.445 0.116 C3 7LD 16 7LD C1 C14 C 0 1 Y N N -25.812 -13.339 8.177 4.168 1.200 0.143 C1 7LD 17 7LD C2 C15 C 0 1 Y N N -25.086 -14.914 10.302 1.632 2.292 -0.431 C2 7LD 18 7LD C9 C16 C 0 1 N N N -23.939 -16.350 8.714 0.644 -0.084 -0.164 C9 7LD 19 7LD C14 C17 C 0 1 N N R -22.597 -18.247 9.509 -1.735 -0.710 0.062 C14 7LD 20 7LD C16 C18 C 0 1 N N N -22.857 -19.171 10.533 -2.976 -0.083 -0.520 C16 7LD 21 7LD O1 O1 O 0 1 N N N -23.959 -19.190 11.081 -3.161 -0.105 -1.718 O1 7LD 22 7LD C19 C19 C 0 1 N N N -22.040 -21.027 11.928 -5.136 1.013 -0.261 C19 7LD 23 7LD C18 C20 C 0 1 N N N -19.495 -19.669 11.303 -4.217 -0.557 2.469 C18 7LD 24 7LD H1 H1 H 0 1 N N N -26.488 -11.986 6.744 6.095 0.542 0.538 H1 7LD 25 7LD H2 H2 H 0 1 N N N -26.823 -12.103 9.534 4.925 3.208 -0.117 H2 7LD 26 7LD H3 H3 H 0 1 N N N -26.195 -13.503 11.482 2.700 4.121 -0.606 H3 7LD 27 7LD H4 H4 H 0 1 N N N -25.284 -13.434 5.016 5.210 -1.836 0.864 H4 7LD 28 7LD H5 H5 H 0 1 N N N -23.427 -16.722 10.754 -0.826 1.332 0.204 H5 7LD 29 7LD H6 H6 H 0 1 N N N -24.038 -19.215 8.229 -1.186 -1.615 -1.819 H6 7LD 30 7LD H7 H7 H 0 1 N N N -22.329 -19.664 7.906 -2.098 -2.687 -0.726 H7 7LD 31 7LD H8 H8 H 0 1 N N N -24.373 -16.083 5.399 2.596 -2.927 0.133 H8 7LD 32 7LD H9 H9 H 0 1 N N N -22.954 -15.341 6.214 1.873 -2.078 1.521 H9 7LD 33 7LD H10 H10 H 0 1 N N N -20.317 -21.011 9.819 -2.525 0.643 1.887 H10 7LD 34 7LD H11 H11 H 0 1 N N N -20.507 -19.267 9.434 -4.037 1.557 2.097 H11 7LD 35 7LD H12 H12 H 0 1 N N N -22.896 -22.997 12.184 -5.888 2.851 -1.096 H12 7LD 36 7LD H13 H13 H 0 1 N N N -23.760 -21.956 11.003 -4.666 3.069 0.180 H13 7LD 37 7LD H14 H14 H 0 1 N N N -22.185 -22.698 10.562 -4.172 2.533 -1.444 H14 7LD 38 7LD H16 H16 H 0 1 N N N -22.450 -19.170 5.579 1.136 -4.171 -0.366 H16 7LD 39 7LD H17 H17 H 0 1 N N N -24.207 -18.922 5.855 -0.586 -4.424 -0.739 H17 7LD 40 7LD H18 H18 H 0 1 N N N -23.239 -17.651 5.035 0.470 -3.612 -1.919 H18 7LD 41 7LD H19 H19 H 0 1 N N N -24.952 -17.349 7.266 1.389 -1.582 -1.426 H19 7LD 42 7LD H20 H20 H 0 1 N N N -24.799 -15.538 11.136 0.680 2.751 -0.655 H20 7LD 43 7LD H21 H21 H 0 1 N N N -21.522 -18.018 9.473 -1.929 -1.025 1.087 H21 7LD 44 7LD H22 H22 H 0 1 N N N -21.053 -21.331 12.307 -5.422 0.416 -1.126 H22 7LD 45 7LD H23 H23 H 0 1 N N N -22.629 -20.589 12.748 -5.917 0.952 0.498 H23 7LD 46 7LD H24 H24 H 0 1 N N N -18.493 -19.660 10.849 -5.294 -0.570 2.306 H24 7LD 47 7LD H25 H25 H 0 1 N N N -19.717 -18.676 11.721 -3.782 -1.485 2.096 H25 7LD 48 7LD H26 H26 H 0 1 N N N -19.527 -20.420 12.106 -4.011 -0.463 3.535 H26 7LD 49 # STOP