REMARK Name = BDB041807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.323 -0.656 -0.315 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.085 -0.199 -1.573 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.598 -0.521 -1.403 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.461 0.342 -1.593 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.923 -1.859 -1.073 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.909 -2.596 -0.433 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.881 -3.932 -0.032 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.938 -4.112 0.937 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.186 -3.013 0.881 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.722 -2.049 0.013 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.379 0.125 0.322 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.025 0.101 0.410 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.812 -0.656 -0.477 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.162 -1.386 -1.484 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.228 -1.376 -1.582 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.992 -0.631 -0.684 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.140 0.979 1.317 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 4.215 -0.021 2.110 0.00 0.00 +0.243 C ATOM 19 N LIG 1 3.596 0.875 1.253 0.00 0.00 -0.296 N ATOM 20 C LIG 1 4.276 1.815 0.368 0.00 0.00 +0.132 C ATOM 21 O LIG 1 3.617 -0.688 2.950 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 6.194 -0.840 0.965 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.694 -0.164 2.015 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.445 0.401 3.196 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.904 0.540 2.990 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 8.208 1.723 2.177 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 8.729 0.605 4.226 0.00 0.00 +0.108 C ATOM 28 C LIG 1 8.519 -0.605 5.147 0.00 0.00 +0.181 C ATOM 29 O LIG 1 7.759 0.198 6.091 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.123 1.410 5.382 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -4.554 -5.068 -0.559 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -5.053 -5.066 -1.866 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -5.685 -6.203 -2.376 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.804 -7.349 -1.592 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.281 -7.367 -0.299 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.648 -6.234 0.214 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.902 1.228 -1.822 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -3.194 1.902 -1.117 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.921 1.742 -3.101 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -2.859 1.055 -4.117 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.029 3.209 -3.129 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -3.064 3.944 -1.995 0.00 0.00 -0.166 NA ATOM 43 N LIG 1 -3.152 5.206 -2.438 0.00 0.00 -0.268 N ATOM 44 C LIG 1 -3.204 5.323 -3.792 0.00 0.00 +0.109 A ATOM 45 C LIG 1 -3.115 4.040 -4.278 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -3.204 6.356 -1.512 0.00 0.00 +0.107 C ATOM 47 C LIG 1 -2.164 6.560 -0.435 0.00 0.00 +0.029 C ATOM 48 C LIG 1 -2.228 7.508 -1.595 0.00 0.00 +0.029 C ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 49 ATOM 49 C LIG 1 -6.351 -2.176 -0.936 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -7.108 -2.168 -2.258 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 12