REMARK Name = BDB043974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.717 1.325 1.751 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.109 0.871 1.845 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.667 0.716 0.998 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.602 0.350 3.021 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -1.906 0.260 4.036 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.054 -0.176 3.021 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 -5.082 0.724 2.443 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -5.244 0.815 1.064 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -4.308 0.556 0.304 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -5.415 1.883 3.268 0.00 0.00 +0.133 C BRANCH 8 11 ATOM 11 C LIG 1 -6.602 1.354 0.528 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.636 1.208 -0.929 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.151 1.887 -1.497 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.830 0.022 -1.570 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.148 -1.025 -1.032 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.632 0.215 -2.894 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.784 -0.883 -3.832 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -6.541 -0.253 -5.213 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.208 -1.456 -3.806 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -5.728 -1.964 -3.590 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.822 0.741 1.252 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -9.141 1.352 0.832 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -9.527 2.615 1.302 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -10.747 3.171 0.912 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -11.587 2.474 0.046 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -11.211 1.219 -0.429 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.995 0.659 -0.036 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -4.175 -1.678 2.674 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -3.790 -2.136 1.310 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -2.502 -2.119 0.839 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -1.683 -1.774 1.328 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -2.509 -2.625 -0.429 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -3.710 -3.012 -0.782 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -4.519 -2.695 0.280 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 P LIG 1 0.435 -0.039 1.462 0.00 0.00 +0.222 P ATOM 36 O LIG 1 0.694 -0.461 0.051 0.00 0.00 -0.289 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.178 -1.325 2.233 0.00 0.00 -0.342 OA ATOM 38 H LIG 1 0.382 -2.125 2.154 0.00 0.00 +0.218 HD ENDBRANCH 35 37 BRANCH 35 39 ATOM 39 C LIG 1 1.908 0.369 2.403 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 3.061 -0.649 2.305 0.00 0.00 +0.087 C BRANCH 40 43 ATOM 41 N LIG 1 5.108 -0.622 0.947 0.00 0.00 -0.303 N ATOM 42 H LIG 1 4.738 -1.457 0.500 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 4.302 0.097 1.798 0.00 0.00 +0.217 C ATOM 44 O LIG 1 4.578 1.235 2.167 0.00 0.00 -0.275 OA BRANCH 41 45 ATOM 45 C LIG 1 6.282 -0.029 0.301 0.00 0.00 +0.162 C BRANCH 45 46 ATOM 46 C LIG 1 6.326 -0.536 -1.159 0.00 0.00 +0.234 C ATOM 47 N LIG 1 7.207 0.132 -1.979 0.00 0.00 -0.302 N ATOM 48 H LIG 1 7.892 0.744 -1.549 0.00 0.00 +0.150 HD ATOM 49 O LIG 1 5.651 -1.490 -1.547 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 7.519 -0.385 -3.306 0.00 0.00 +0.164 C BRANCH 50 51 ATOM 51 C LIG 1 8.488 -1.577 -3.182 0.00 0.00 +0.231 C ATOM 52 O LIG 1 9.459 -1.588 -2.428 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 8.272 -2.617 -4.043 0.00 0.00 -0.328 N ATOM 54 H LIG 1 7.326 -2.812 -4.356 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 8.849 -3.435 -3.880 0.00 0.00 +0.145 HD ENDBRANCH 50 51 BRANCH 50 56 ATOM 56 C LIG 1 8.135 0.679 -4.235 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 C LIG 1 9.221 1.508 -3.615 0.00 0.00 +0.038 A ATOM 58 N LIG 1 10.362 0.986 -3.046 0.00 0.00 -0.348 N ATOM 59 H LIG 1 10.587 0.003 -2.932 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 11.083 2.029 -2.539 0.00 0.00 +0.196 A ATOM 61 N LIG 1 10.504 3.182 -2.784 0.00 0.00 -0.244 NA ATOM 62 C LIG 1 9.353 2.873 -3.459 0.00 0.00 +0.133 A ENDBRANCH 56 57 ENDBRANCH 50 56 ENDBRANCH 47 50 ENDBRANCH 45 46 BRANCH 45 63 ATOM 63 C LIG 1 7.614 -0.333 1.042 0.00 0.00 +0.015 C ATOM 64 C LIG 1 7.667 0.388 2.395 0.00 0.00 +0.010 C BRANCH 63 66 ATOM 65 C LIG 1 9.233 -2.190 1.776 0.00 0.00 +0.004 C ATOM 66 C LIG 1 7.872 -1.850 1.177 0.00 0.00 +0.002 C ENDBRANCH 63 66 ENDBRANCH 45 63 ENDBRANCH 41 45 ENDBRANCH 40 43 BRANCH 40 67 ATOM 67 C LIG 1 3.374 -1.335 3.668 0.00 0.00 -0.005 C ATOM 68 C LIG 1 4.535 -2.335 3.573 0.00 0.00 +0.008 C ATOM 69 C LIG 1 2.170 -2.077 4.257 0.00 0.00 +0.008 C ENDBRANCH 40 67 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 1 35 BRANCH 1 70 ATOM 70 C LIG 1 -0.568 2.626 0.947 0.00 0.00 +0.035 C BRANCH 70 71 ATOM 71 C LIG 1 -0.572 2.642 -0.596 0.00 0.00 -0.015 C ATOM 72 C LIG 1 0.836 2.521 -1.188 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -1.551 1.678 -1.255 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 1 70 TORSDOF 27