REMARK Name = BDB022801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.449 -1.473 -3.837 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.105 -1.039 -2.471 0.00 0.00 -0.001 C ATOM 3 C LIG 1 0.233 0.428 -2.138 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -0.789 0.815 -1.065 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.090 0.103 -1.498 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -1.658 -0.968 -2.528 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.847 -0.344 -0.332 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.450 0.537 0.544 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -4.093 -0.199 1.527 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -4.777 0.525 2.512 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -4.768 1.870 2.456 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -4.101 2.462 1.447 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -3.854 -1.568 1.235 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -3.402 1.880 0.454 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.073 -1.627 0.098 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -5.457 -0.065 3.568 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -5.635 0.611 4.302 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -5.096 -0.962 3.860 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 0.024 1.267 -3.283 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -0.132 2.160 -2.907 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 -0.938 2.239 -1.030 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -1.710 2.412 -0.447 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 0.310 -2.061 -1.368 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 1.806 -2.388 -1.216 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 2.640 -1.310 -0.574 0.00 0.00 -0.045 A ATOM 26 C LIG 1 2.385 -0.899 0.745 0.00 0.00 +0.032 A ATOM 27 C LIG 1 3.125 0.099 1.368 0.00 0.00 +0.073 A ATOM 28 C LIG 1 4.173 0.698 0.643 0.00 0.00 +0.001 A ATOM 29 C LIG 1 4.914 1.700 1.277 0.00 0.00 +0.013 A ATOM 30 C LIG 1 4.594 2.069 2.578 0.00 0.00 +0.044 A ATOM 31 C LIG 1 3.540 1.430 3.209 0.00 0.00 +0.117 A ATOM 32 C LIG 1 4.454 0.286 -0.670 0.00 0.00 +0.010 A ATOM 33 N LIG 1 2.818 0.458 2.627 0.00 0.00 -0.232 NA ATOM 34 C LIG 1 3.692 -0.715 -1.273 0.00 0.00 +0.004 A BRANCH 31 35 ATOM 35 N LIG 1 3.198 1.758 4.519 0.00 0.00 -0.343 N ATOM 36 H LIG 1 3.019 2.750 4.617 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 2.380 1.202 4.755 0.00 0.00 +0.144 HD ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8