REMARK Name = BDB022821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.141 -1.146 0.851 0.00 0.00 -0.001 C ATOM 2 C LIG 1 -1.596 -2.337 -0.016 0.00 0.00 +0.151 C ATOM 3 C LIG 1 -3.138 -2.281 -0.054 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -3.540 -0.874 0.452 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -2.210 -0.100 0.465 0.00 0.00 +0.037 C ATOM 6 C LIG 1 -1.190 -1.438 2.364 0.00 0.00 +0.014 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.654 -0.296 -0.293 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.767 0.977 -0.805 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -6.016 1.093 -1.405 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -6.323 2.322 -2.006 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -5.415 3.314 -1.966 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -4.244 3.075 -1.349 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -6.685 -0.145 -1.220 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -3.839 1.948 -0.742 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -5.842 -0.968 -0.508 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -7.533 2.592 -2.631 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -7.659 3.592 -2.738 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -8.320 2.077 -2.264 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 2 19 ATOM 19 O LIG 1 -1.130 -3.596 0.451 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -1.603 -3.777 1.286 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 -3.687 -3.299 0.794 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -3.487 -4.148 0.354 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 1 23 ATOM 23 C LIG 1 0.265 -0.626 0.455 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 1.414 -1.624 0.644 0.00 0.00 +0.036 C BRANCH 24 32 ATOM 25 C LIG 1 8.398 2.008 -0.280 0.00 0.00 +0.155 C ATOM 26 N LIG 1 7.095 1.451 0.044 0.00 0.00 -0.284 N ATOM 27 C LIG 1 6.439 0.731 -0.952 0.00 0.00 +0.263 A ATOM 28 O LIG 1 6.860 0.590 -2.098 0.00 0.00 -0.267 OA ATOM 29 C LIG 1 5.155 0.119 -0.573 0.00 0.00 +0.065 A ATOM 30 C LIG 1 4.697 0.330 0.723 0.00 0.00 +0.080 A ATOM 31 C LIG 1 3.483 -0.245 1.109 0.00 0.00 +0.032 A ATOM 32 C LIG 1 2.733 -1.026 0.214 0.00 0.00 -0.045 A ATOM 33 C LIG 1 3.211 -1.220 -1.088 0.00 0.00 +0.004 A ATOM 34 N LIG 1 5.401 1.107 1.650 0.00 0.00 -0.216 NA ATOM 35 C LIG 1 4.422 -0.650 -1.483 0.00 0.00 +0.015 A ATOM 36 C LIG 1 6.537 1.626 1.297 0.00 0.00 +0.196 A BRANCH 36 37 ATOM 37 N LIG 1 7.177 2.387 2.228 0.00 0.00 -0.329 N ATOM 38 H LIG 1 6.564 2.572 3.017 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 7.600 3.236 1.878 0.00 0.00 +0.145 HD ENDBRANCH 36 37 ENDBRANCH 24 32 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8