REMARK Name = BDB042867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.290 2.220 -0.434 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.970 2.013 -0.004 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.464 2.723 1.032 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.301 3.605 1.598 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.561 3.863 1.200 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.060 3.165 0.154 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.112 1.109 -0.667 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.485 0.141 0.270 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.015 0.205 -0.031 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.871 0.875 1.082 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.176 -0.476 1.581 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.857 -1.062 0.271 0.00 0.00 +0.094 C ATOM 13 C LIG 1 1.109 0.822 -1.417 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.046 1.819 -1.391 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.548 -0.640 2.095 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 3.458 -1.701 3.248 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.701 -1.699 4.147 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.180 -3.128 2.765 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.716 -0.945 1.112 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 5.077 0.205 0.157 0.00 0.00 +0.023 C BRANCH 20 21 ATOM 21 C LIG 1 6.303 -0.049 -0.768 0.00 0.00 +0.013 C ATOM 22 C LIG 1 6.064 -1.253 -1.698 0.00 0.00 +0.027 C ATOM 23 C LIG 1 7.571 -0.328 0.066 0.00 0.00 +0.027 C BRANCH 21 24 ATOM 24 N LIG 1 6.622 1.167 -1.550 0.00 0.00 -0.314 NA ATOM 25 H LIG 1 6.827 1.937 -0.914 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 5.625 1.599 -2.517 0.00 0.00 +0.101 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 -3.894 1.618 -1.512 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 -3.959 -0.745 -0.832 0.00 0.00 +0.082 A ATOM 29 C LIG 1 -3.676 0.282 -1.743 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -3.222 -0.043 -3.028 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -2.993 -1.375 -3.376 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -3.233 -2.378 -2.443 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -3.005 -3.655 -2.779 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -3.713 -2.080 -1.176 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 -5.787 -0.066 0.709 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -4.470 -0.500 0.528 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -3.692 -0.735 1.451 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -6.789 0.036 -0.376 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -7.682 -1.207 -0.413 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -7.621 1.317 -0.301 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 -5.803 1.416 2.702 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -6.236 0.089 2.097 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 12