REMARK Name = BDB005540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.214 -0.191 3.541 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.572 -0.102 2.826 0.00 0.00 +0.096 C BRANCH 2 13 ATOM 3 C LIG 1 5.098 0.408 1.483 0.00 0.00 +0.176 C ATOM 4 C LIG 1 6.216 -0.561 1.049 0.00 0.00 +0.238 C ATOM 5 O LIG 1 6.319 -0.934 -0.120 0.00 0.00 -0.273 OA ATOM 6 N LIG 1 7.136 -0.897 2.052 0.00 0.00 -0.287 N ATOM 7 C LIG 1 6.955 -2.276 2.525 0.00 0.00 +0.078 C ATOM 8 C LIG 1 7.801 -3.142 1.572 0.00 0.00 +0.025 C ATOM 9 C LIG 1 8.845 -2.188 0.986 0.00 0.00 +0.032 C ATOM 10 C LIG 1 5.526 -2.815 2.671 0.00 0.00 +0.041 C ATOM 11 C LIG 1 4.739 -2.098 3.765 0.00 0.00 +0.109 C ATOM 12 N LIG 1 3.896 -1.005 3.262 0.00 0.00 -0.299 N ATOM 13 C LIG 1 2.521 -1.240 3.196 0.00 0.00 +0.216 C ATOM 14 O LIG 1 2.063 -2.366 3.415 0.00 0.00 -0.276 OA ATOM 15 C LIG 1 8.566 -0.864 1.691 0.00 0.00 +0.142 C ATOM 16 C LIG 1 4.587 0.259 2.929 0.00 0.00 +0.139 C BRANCH 15 17 ATOM 17 C LIG 1 9.054 0.352 0.972 0.00 0.00 +0.129 A ATOM 18 N LIG 1 8.594 1.618 1.228 0.00 0.00 -0.340 N ATOM 19 H LIG 1 7.870 1.863 1.888 0.00 0.00 +0.167 HD ATOM 20 C LIG 1 9.291 2.510 0.451 0.00 0.00 +0.067 A ATOM 21 C LIG 1 10.226 1.728 -0.224 0.00 0.00 +0.097 A ATOM 22 C LIG 1 11.155 2.345 -1.101 0.00 0.00 +0.010 A ATOM 23 C LIG 1 11.053 3.749 -1.262 0.00 0.00 +0.011 A ATOM 24 C LIG 1 10.096 4.500 -0.578 0.00 0.00 +0.003 A ATOM 25 C LIG 1 9.191 3.896 0.302 0.00 0.00 +0.028 A ATOM 26 N LIG 1 10.057 0.400 0.117 0.00 0.00 -0.230 NA BRANCH 22 27 ATOM 27 C LIG 1 12.180 1.552 -1.798 0.00 0.00 -0.016 A ATOM 28 C LIG 1 12.957 0.598 -1.121 0.00 0.00 +0.008 A ATOM 29 C LIG 1 13.937 -0.147 -1.785 0.00 0.00 +0.001 A ATOM 30 C LIG 1 14.168 0.053 -3.143 0.00 0.00 +0.000 A ATOM 31 C LIG 1 13.412 0.994 -3.837 0.00 0.00 +0.001 A ATOM 32 C LIG 1 12.428 1.732 -3.171 0.00 0.00 +0.008 A ENDBRANCH 22 27 ENDBRANCH 15 17 BRANCH 3 34 ATOM 33 C LIG 1 3.213 1.389 0.229 0.00 0.00 +0.230 C ATOM 34 N LIG 1 4.050 0.326 0.467 0.00 0.00 -0.301 N ATOM 35 H LIG 1 4.243 -0.312 -0.303 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 3.170 2.366 0.970 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 2.371 1.267 -1.058 0.00 0.00 +0.137 C ATOM 38 C LIG 1 3.084 2.059 -2.155 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 0.139 1.782 -1.929 0.00 0.00 +0.101 C ATOM 40 N LIG 1 1.003 1.717 -0.763 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 1.045 2.624 -0.292 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 3 34 ENDBRANCH 2 13 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 -0.791 -1.206 2.980 0.00 0.00 +0.010 C BRANCH 42 43 ATOM 43 C LIG 1 -1.386 -0.868 1.609 0.00 0.00 +0.096 C BRANCH 43 44 ATOM 44 C LIG 1 -2.422 0.253 1.643 0.00 0.00 +0.216 C ATOM 45 N LIG 1 -3.158 0.473 0.477 0.00 0.00 -0.299 N ATOM 46 C LIG 1 -3.091 -0.376 -0.718 0.00 0.00 +0.139 C ATOM 47 C LIG 1 -4.086 -1.537 -0.693 0.00 0.00 +0.176 C ATOM 48 C LIG 1 -5.496 -1.087 -1.129 0.00 0.00 +0.238 C ATOM 49 O LIG 1 -5.857 -1.181 -2.314 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 -6.359 -0.574 -0.177 0.00 0.00 -0.287 N ATOM 51 C LIG 1 -6.042 -0.218 1.214 0.00 0.00 +0.078 C ATOM 52 C LIG 1 -7.400 -0.275 1.949 0.00 0.00 +0.025 C ATOM 53 C LIG 1 -8.258 -1.171 1.068 0.00 0.00 +0.032 C ATOM 54 C LIG 1 -5.424 1.181 1.362 0.00 0.00 +0.041 C ATOM 55 C LIG 1 -7.793 -0.818 -0.346 0.00 0.00 +0.142 C ATOM 56 C LIG 1 -4.198 1.499 0.500 0.00 0.00 +0.109 C ATOM 57 O LIG 1 -2.617 0.925 2.654 0.00 0.00 -0.276 OA BRANCH 55 58 ATOM 58 C LIG 1 -8.454 0.397 -0.913 0.00 0.00 +0.129 A ATOM 59 N LIG 1 -7.979 1.015 -2.043 0.00 0.00 -0.340 N ATOM 60 H LIG 1 -7.166 0.710 -2.558 0.00 0.00 +0.167 HD ATOM 61 C LIG 1 -8.793 2.077 -2.337 0.00 0.00 +0.067 A ATOM 62 C LIG 1 -9.795 2.031 -1.367 0.00 0.00 +0.097 A ATOM 63 C LIG 1 -10.850 2.976 -1.410 0.00 0.00 +0.010 A ATOM 64 C LIG 1 -10.802 3.949 -2.433 0.00 0.00 +0.011 A ATOM 65 C LIG 1 -9.767 3.979 -3.374 0.00 0.00 +0.003 A ATOM 66 C LIG 1 -8.741 3.035 -3.351 0.00 0.00 +0.028 A ATOM 67 N LIG 1 -9.556 0.993 -0.488 0.00 0.00 -0.230 NA BRANCH 63 68 ATOM 68 C LIG 1 -11.958 2.912 -0.448 0.00 0.00 -0.016 A ATOM 69 C LIG 1 -13.293 2.889 -0.896 0.00 0.00 +0.008 A ATOM 70 C LIG 1 -14.356 2.822 0.009 0.00 0.00 +0.001 A ATOM 71 C LIG 1 -14.108 2.793 1.378 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -12.795 2.816 1.844 0.00 0.00 +0.001 A ATOM 73 C LIG 1 -11.729 2.872 0.938 0.00 0.00 +0.008 A ENDBRANCH 63 68 ENDBRANCH 55 58 BRANCH 47 74 ATOM 74 N LIG 1 -3.676 -2.592 -1.634 0.00 0.00 -0.301 N ATOM 75 H LIG 1 -3.708 -2.338 -2.616 0.00 0.00 +0.150 HD ATOM 76 C LIG 1 -3.989 -3.913 -1.353 0.00 0.00 +0.230 C ATOM 77 O LIG 1 -4.454 -4.264 -0.271 0.00 0.00 -0.274 OA BRANCH 76 78 ATOM 78 C LIG 1 -3.727 -4.899 -2.514 0.00 0.00 +0.137 C ATOM 79 C LIG 1 -4.929 -4.888 -3.449 0.00 0.00 +0.034 C BRANCH 78 80 ATOM 80 N LIG 1 -3.542 -6.268 -1.987 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 -4.244 -6.405 -1.249 0.00 0.00 +0.122 HD ATOM 82 C LIG 1 -2.224 -6.446 -1.388 0.00 0.00 +0.101 C ENDBRANCH 78 80 ENDBRANCH 76 78 ENDBRANCH 47 74 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 15