REMARK Name = BDB028113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.775 2.216 -1.367 0.00 0.00 +0.046 C ATOM 2 C LIG 1 3.306 2.132 -1.061 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.407 3.043 -1.671 0.00 0.00 +0.116 A ATOM 4 N LIG 1 2.644 4.090 -2.529 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 1.480 4.637 -2.856 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 0.516 3.941 -2.225 0.00 0.00 -0.244 N ATOM 7 C LIG 1 -0.878 4.231 -2.488 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -1.492 5.276 -1.552 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -1.755 4.802 -0.117 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -2.882 3.766 -0.002 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.052 3.307 1.451 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -4.223 2.336 1.661 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -4.116 0.927 1.113 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -2.894 0.308 0.811 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -2.893 -1.004 0.361 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -1.777 -1.838 -0.055 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -2.254 -3.069 -0.312 0.00 0.00 +0.022 C ATOM 18 C LIG 1 -3.766 -3.147 -0.179 0.00 0.00 +0.052 C ATOM 19 C LIG 1 -4.215 -4.185 0.844 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.520 -4.239 -0.852 0.00 0.00 +0.244 C ATOM 21 N LIG 1 -0.337 -4.651 -0.264 0.00 0.00 -0.293 N ATOM 22 C LIG 1 0.429 -3.931 0.745 0.00 0.00 +0.143 C ATOM 23 C LIG 1 1.613 -3.243 0.095 0.00 0.00 -0.027 A ATOM 24 C LIG 1 2.187 -3.773 -1.077 0.00 0.00 -0.041 A ATOM 25 C LIG 1 3.270 -3.114 -1.667 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.753 -1.921 -1.123 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.180 -1.360 0.032 0.00 0.00 -0.039 A ATOM 28 C LIG 1 3.628 0.049 0.467 0.00 0.00 +0.063 C ATOM 29 C LIG 1 1.563 -4.962 -1.784 0.00 0.00 +0.054 C ATOM 30 C LIG 1 2.129 -2.060 0.648 0.00 0.00 +0.009 A ATOM 31 C LIG 1 0.468 -5.650 -0.960 0.00 0.00 +0.113 C ATOM 32 O LIG 1 -2.035 -4.851 -1.790 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -4.078 -1.739 0.262 0.00 0.00 -0.033 A ATOM 34 C LIG 1 -5.298 -1.158 0.560 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -5.309 0.176 0.982 0.00 0.00 +0.004 A ATOM 36 C LIG 1 1.042 2.941 -1.454 0.00 0.00 +0.089 A ATOM 37 C LIG 1 0.481 1.982 -0.623 0.00 0.00 +0.030 A ATOM 38 C LIG 1 1.362 1.111 0.017 0.00 0.00 +0.007 A ATOM 39 C LIG 1 2.756 1.138 -0.191 0.00 0.00 -0.034 A ENDROOT BRANCH 28 40 ATOM 40 C LIG 1 3.959 0.213 1.979 0.00 0.00 +0.106 C ATOM 41 C LIG 1 4.679 1.529 2.293 0.00 0.00 +0.020 C BRANCH 40 42 ATOM 42 C LIG 1 2.784 0.097 2.930 0.00 0.00 +0.308 C ATOM 43 O LIG 1 1.885 0.915 3.043 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 2.809 -1.026 3.688 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 3.570 -1.617 3.531 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 28 40 TORSDOF 3