REMARK Name = BDB004966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.753 -1.557 -2.921 0.00 0.00 -0.029 A ATOM 2 C LIG 1 2.411 -1.216 -2.676 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.412 -2.190 -2.657 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.770 -3.524 -2.881 0.00 0.00 +0.023 A ATOM 5 C LIG 1 3.100 -3.879 -3.118 0.00 0.00 +0.002 A ATOM 6 C LIG 1 4.088 -2.900 -3.131 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.054 -1.924 -2.384 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -0.567 -2.715 -2.405 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -0.549 -0.685 -2.222 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -1.859 -0.844 -1.786 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -2.074 -1.727 -1.357 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -0.004 0.391 -2.424 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.835 0.166 -1.634 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -4.020 -0.176 -0.962 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -5.037 0.765 -0.794 0.00 0.00 +0.122 A ATOM 16 C LIG 1 -4.870 2.055 -1.301 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -3.704 2.402 -1.976 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -2.692 1.458 -2.146 0.00 0.00 +0.023 A BRANCH 15 19 ATOM 19 O LIG 1 -6.229 0.557 -0.163 0.00 0.00 -0.491 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.506 -0.758 0.324 0.00 0.00 +0.244 C BRANCH 20 21 ATOM 21 C LIG 1 -7.853 -0.756 1.080 0.00 0.00 +0.125 C BRANCH 21 22 ATOM 22 N LIG 1 -7.739 -0.504 2.534 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -7.262 0.850 2.885 0.00 0.00 +0.112 C ATOM 24 C LIG 1 -8.368 1.780 3.404 0.00 0.00 +0.175 C ATOM 25 O LIG 1 -9.037 1.270 4.562 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 -9.074 -0.162 4.606 0.00 0.00 +0.175 C ATOM 27 C LIG 1 -9.015 -0.804 3.218 0.00 0.00 +0.112 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 28 ATOM 28 C LIG 1 4.837 -0.503 -2.877 0.00 0.00 +0.138 C BRANCH 28 29 ATOM 29 N LIG 1 5.434 -0.548 -1.548 0.00 0.00 -0.324 N ATOM 30 H LIG 1 4.720 -0.403 -0.839 0.00 0.00 +0.148 HD BRANCH 29 34 ATOM 31 C LIG 1 8.875 1.210 1.335 0.00 0.00 +0.063 A ATOM 32 C LIG 1 8.209 1.231 0.105 0.00 0.00 +0.088 A ATOM 33 C LIG 1 7.136 0.338 -0.051 0.00 0.00 +0.041 A ATOM 34 C LIG 1 6.505 0.340 -1.315 0.00 0.00 +0.130 A ATOM 35 N LIG 1 6.918 1.127 -2.324 0.00 0.00 -0.220 NA ATOM 36 C LIG 1 7.940 1.946 -2.059 0.00 0.00 +0.223 A ATOM 37 C LIG 1 6.761 -0.516 1.024 0.00 0.00 +0.013 A ATOM 38 C LIG 1 7.438 -0.500 2.235 0.00 0.00 +0.002 A ATOM 39 N LIG 1 8.589 2.054 -0.891 0.00 0.00 -0.235 NA ATOM 40 C LIG 1 8.510 0.362 2.395 0.00 0.00 +0.015 A BRANCH 31 44 ATOM 41 N LIG 1 9.816 3.389 1.781 0.00 0.00 -0.325 N ATOM 42 H LIG 1 10.628 3.994 1.789 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 8.922 3.791 1.512 0.00 0.00 +0.145 HD ATOM 44 C LIG 1 10.055 2.063 1.558 0.00 0.00 +0.244 C ATOM 45 O LIG 1 11.177 1.587 1.613 0.00 0.00 -0.270 OA ENDBRANCH 31 44 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 10