REMARK Name = BDB030675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.886 0.788 -0.154 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.923 -0.513 -0.711 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.735 -1.077 -1.183 0.00 0.00 +0.065 A ATOM 4 C LIG 1 -0.536 -0.369 -1.104 0.00 0.00 +0.151 A ATOM 5 F LIG 1 0.559 -0.980 -1.578 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.489 0.914 -0.556 0.00 0.00 +0.104 A ATOM 7 C LIG 1 -1.680 1.492 -0.078 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -4.168 -1.187 -0.778 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -4.171 -2.528 -0.170 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -5.639 -3.015 -0.014 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.670 -4.523 0.250 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -6.560 -2.717 -1.149 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -7.568 -1.736 -0.733 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.852 -2.239 -2.363 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.304 -3.445 -3.144 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.746 -1.158 -2.145 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 N LIG 1 0.726 1.642 -0.468 0.00 0.00 -0.216 N ATOM 18 N LIG 1 0.769 2.875 0.089 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 2.017 3.318 0.053 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 2.801 2.364 -0.541 0.00 0.00 +0.167 A ATOM 21 C LIG 1 1.994 1.294 -0.880 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 4.238 2.545 -0.738 0.00 0.00 +0.266 C ATOM 23 N LIG 1 4.888 1.495 -1.364 0.00 0.00 -0.310 N ATOM 24 H LIG 1 4.381 0.650 -1.580 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 4.833 3.555 -0.373 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 6.326 1.494 -1.549 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 C LIG 1 7.043 0.874 -0.352 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 8.561 0.877 -0.569 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 N LIG 1 9.277 0.268 0.560 0.00 0.00 -0.300 NA ATOM 30 C LIG 1 10.689 0.709 0.578 0.00 0.00 +0.100 C ATOM 31 C LIG 1 11.573 -0.204 1.452 0.00 0.00 +0.099 C ATOM 32 N LIG 1 11.682 -1.573 0.907 0.00 0.00 -0.303 NA ATOM 33 C LIG 1 12.003 -2.521 1.970 0.00 0.00 +0.105 C ATOM 34 C LIG 1 10.463 -1.959 0.172 0.00 0.00 +0.099 C ATOM 35 C LIG 1 9.179 -1.207 0.595 0.00 0.00 +0.100 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 6 17 BRANCH 1 37 ATOM 36 C LIG 1 -4.393 2.479 0.929 0.00 0.00 +0.250 C ATOM 37 N LIG 1 -4.122 1.279 0.315 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -4.877 0.611 0.171 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 -3.595 3.363 1.211 0.00 0.00 -0.270 OA BRANCH 36 44 ATOM 40 C LIG 1 -9.415 2.642 0.102 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -8.204 2.715 0.988 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -6.898 2.550 0.491 0.00 0.00 +0.059 A ATOM 43 CL LIG 1 -6.666 2.285 -1.208 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -5.800 2.649 1.363 0.00 0.00 +0.057 A ATOM 45 C LIG 1 -5.997 2.943 2.722 0.00 0.00 +0.040 A ATOM 46 C LIG 1 -7.283 3.067 3.241 0.00 0.00 +0.061 A ATOM 47 C LIG 1 -8.366 2.987 2.353 0.00 0.00 +0.148 A ATOM 48 F LIG 1 -9.605 3.164 2.845 0.00 0.00 -0.203 F BRANCH 46 49 ATOM 49 N LIG 1 -7.470 3.476 4.568 0.00 0.00 -0.356 N ATOM 50 H LIG 1 -6.741 3.200 5.217 0.00 0.00 +0.142 HD ATOM 51 H LIG 1 -8.411 3.307 4.917 0.00 0.00 +0.142 HD ENDBRANCH 46 49 ENDBRANCH 36 44 ENDBRANCH 1 37 TORSDOF 10