REMARK Name = BDB043044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.258 -1.310 0.297 0.00 0.00 +0.124 A ATOM 2 N LIG 1 -2.132 -2.562 0.667 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -0.865 -3.057 0.777 0.00 0.00 +0.163 A ATOM 4 N LIG 1 0.265 -2.278 0.518 0.00 0.00 -0.200 N ATOM 5 N LIG 1 1.426 -2.986 0.694 0.00 0.00 -0.171 NA ATOM 6 C LIG 1 1.015 -4.199 1.070 0.00 0.00 +0.141 A ATOM 7 C LIG 1 0.147 -0.928 0.105 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -0.379 -4.294 1.124 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -1.092 -0.420 -0.020 0.00 0.00 +0.087 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.209 -5.527 1.526 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -2.195 -6.101 0.542 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -0.937 -6.853 0.863 0.00 0.00 +0.009 C ENDBRANCH 8 10 BRANCH 1 13 ATOM 13 N LIG 1 -3.558 -0.864 0.209 0.00 0.00 -0.329 N ATOM 14 H LIG 1 -4.170 -1.599 0.562 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.975 0.469 0.612 0.00 0.00 +0.109 C BRANCH 15 17 ATOM 16 C LIG 1 -5.773 0.701 -1.185 0.00 0.00 +0.133 C ATOM 17 C LIG 1 -5.474 0.665 0.327 0.00 0.00 +0.037 C ATOM 18 C LIG 1 -5.989 1.959 0.986 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -5.473 3.218 0.289 0.00 0.00 +0.081 C ATOM 20 N LIG 1 -5.811 3.220 -1.127 0.00 0.00 -0.314 NA ATOM 21 H LIG 1 -5.455 4.061 -1.580 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -5.326 2.028 -1.833 0.00 0.00 +0.112 C BRANCH 16 23 ATOM 23 O LIG 1 -7.181 0.526 -1.397 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 -7.429 -0.340 -1.035 0.00 0.00 +0.210 HD ENDBRANCH 16 23 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 7 25 ATOM 25 N LIG 1 1.336 -0.233 -0.138 0.00 0.00 -0.323 N ATOM 26 H LIG 1 2.127 -0.888 -0.139 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 1.498 0.829 -1.128 0.00 0.00 +0.160 C BRANCH 27 28 ATOM 28 C LIG 1 2.870 1.426 -1.230 0.00 0.00 +0.077 A ATOM 29 N LIG 1 3.306 1.997 -2.405 0.00 0.00 -0.231 NA ATOM 30 C LIG 1 4.530 2.418 -2.162 0.00 0.00 +0.138 A ATOM 31 N LIG 1 4.925 2.138 -0.854 0.00 0.00 -0.303 N ATOM 32 C LIG 1 6.192 2.475 -0.325 0.00 0.00 +0.028 A ATOM 33 C LIG 1 7.047 3.128 -1.144 0.00 0.00 +0.022 A ATOM 34 C LIG 1 6.668 3.430 -2.514 0.00 0.00 +0.005 A ATOM 35 C LIG 1 5.462 3.087 -3.000 0.00 0.00 +0.047 A ATOM 36 C LIG 1 3.850 1.516 -0.262 0.00 0.00 +0.117 A BRANCH 32 37 ATOM 37 C LIG 1 6.481 2.135 1.081 0.00 0.00 +0.036 C ATOM 38 C LIG 1 6.662 0.687 1.469 0.00 0.00 +0.010 C ATOM 39 C LIG 1 7.842 1.609 1.474 0.00 0.00 +0.010 C ENDBRANCH 32 37 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 9