REMARK Name = BDB013916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.147 0.132 0.794 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -0.845 -0.196 1.535 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -0.470 0.548 2.454 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.102 -1.296 1.121 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.632 -2.332 0.276 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.363 -2.096 -0.905 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.822 -3.207 -1.662 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -1.598 -4.517 -1.258 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -0.901 -4.749 -0.088 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.647 -0.749 -1.528 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -0.428 -3.671 0.663 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -1.751 0.476 -0.633 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.054 1.665 1.228 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.757 1.286 1.459 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -2.208 1.710 2.200 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.749 1.099 0.380 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.562 2.921 1.985 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.111 2.983 3.442 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -6.599 4.250 1.798 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.045 2.909 1.953 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -6.325 2.343 1.143 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 1.221 -1.503 1.759 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 2.364 -1.641 0.754 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.768 -0.524 -0.053 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.756 -0.715 -1.048 0.00 0.00 -0.017 A ATOM 26 C LIG 1 4.164 0.357 -1.869 0.00 0.00 +0.017 A ATOM 27 C LIG 1 3.633 1.642 -1.718 0.00 0.00 -0.014 A ATOM 28 C LIG 1 2.677 1.845 -0.727 0.00 0.00 +0.009 A ATOM 29 C LIG 1 4.347 -1.976 -1.204 0.00 0.00 +0.012 A ATOM 30 C LIG 1 3.996 -3.043 -0.377 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.259 0.788 0.089 0.00 0.00 +0.009 A ATOM 32 C LIG 1 3.015 -2.886 0.602 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 4.084 2.729 -2.571 0.00 0.00 +0.019 A ATOM 34 C LIG 1 4.112 4.062 -2.215 0.00 0.00 +0.113 A ATOM 35 N LIG 1 4.620 4.738 -3.287 0.00 0.00 -0.284 N ATOM 36 H LIG 1 4.788 5.734 -3.379 0.00 0.00 +0.188 HD ATOM 37 N LIG 1 4.937 3.940 -4.324 0.00 0.00 -0.182 NA ATOM 38 C LIG 1 4.607 2.722 -3.887 0.00 0.00 +0.142 A ENDBRANCH 27 33 BRANCH 32 39 ATOM 39 O LIG 1 2.656 -3.878 1.480 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 3.069 -5.206 1.171 0.00 0.00 +0.277 C ENDBRANCH 32 39 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7