REMARK Name = BDB042965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.853 2.871 -0.062 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.121 2.949 0.533 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.040 3.869 0.144 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -3.736 4.685 -0.884 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -2.534 4.538 -1.476 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -1.569 3.677 -1.109 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.536 -0.194 -0.521 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.820 1.133 0.097 0.00 0.00 +0.094 C ATOM 9 C LIG 1 1.335 1.194 0.521 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.346 1.840 -0.448 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -0.865 1.987 0.367 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -0.552 1.915 1.796 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.974 1.796 1.869 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.418 -0.350 0.459 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.614 -1.187 -0.288 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 3.045 -2.649 -0.421 0.00 0.00 +0.000 C ATOM 17 C LIG 1 4.062 -3.716 0.007 0.00 0.00 +0.009 C ATOM 18 C LIG 1 2.501 -2.977 -1.815 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.789 -0.968 -1.289 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 5.671 0.252 -0.995 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 N LIG 1 6.841 0.353 -1.875 0.00 0.00 -0.316 NA ATOM 22 H LIG 1 6.539 0.222 -2.842 0.00 0.00 +0.122 HD BRANCH 21 24 ATOM 23 C LIG 1 8.638 -0.283 -0.269 0.00 0.00 +0.020 C ATOM 24 C LIG 1 7.926 -0.582 -1.580 0.00 0.00 +0.077 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 25 ATOM 25 O LIG 1 -3.443 2.062 1.556 0.00 0.00 -0.434 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.785 1.853 1.762 0.00 0.00 +0.143 A ATOM 27 C LIG 1 -5.520 0.946 0.986 0.00 0.00 +0.082 A ATOM 28 C LIG 1 -6.884 0.754 1.220 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -7.487 1.443 2.264 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -8.791 1.256 2.509 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -6.761 2.317 3.070 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -5.403 2.521 2.822 0.00 0.00 +0.050 A BRANCH 27 33 ATOM 33 C LIG 1 -4.894 0.211 -0.124 0.00 0.00 +0.250 C ATOM 34 N LIG 1 -4.341 -1.048 0.125 0.00 0.00 -0.295 N ATOM 35 O LIG 1 -4.921 0.756 -1.224 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.649 -1.763 -0.967 0.00 0.00 +0.070 C ATOM 37 C LIG 1 -2.435 -0.996 -1.496 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -4.602 -2.162 -2.095 0.00 0.00 +0.028 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -4.361 -1.711 1.434 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -3.035 -1.584 2.169 0.00 0.00 +0.024 C ENDBRANCH 34 39 ENDBRANCH 27 33 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 12