REMARK Name = BDB037531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.386 -2.275 -0.599 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.070 -1.332 0.182 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.470 -0.245 0.791 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.518 0.544 1.338 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.699 -0.060 1.125 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.002 -0.020 0.774 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.715 -1.354 0.482 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.407 -1.220 0.492 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.023 -2.166 -0.639 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.706 -2.749 -1.491 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.378 1.833 2.050 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.434 2.736 2.041 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -3.768 2.572 1.449 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -4.555 3.769 2.006 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -3.487 4.836 2.212 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -2.295 4.026 2.693 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -0.329 2.116 2.631 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -3.751 2.601 -0.031 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -3.766 2.634 -1.192 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 1.264 1.108 -0.221 0.00 0.00 -0.037 A ATOM 21 C LIG 1 0.923 1.040 -1.584 0.00 0.00 +0.007 A ATOM 22 C LIG 1 1.209 2.102 -2.446 0.00 0.00 +0.038 A ATOM 23 C LIG 1 1.841 3.236 -1.956 0.00 0.00 +0.123 A ATOM 24 F LIG 1 2.113 4.252 -2.786 0.00 0.00 -0.205 F ATOM 25 C LIG 1 2.193 3.332 -0.618 0.00 0.00 +0.038 A ATOM 26 C LIG 1 1.909 2.272 0.244 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 -3.494 -2.184 0.353 0.00 0.00 +0.114 C ATOM 28 C LIG 1 -4.370 -2.285 1.611 0.00 0.00 +0.055 C ATOM 29 C LIG 1 -5.437 -3.361 1.429 0.00 0.00 +0.162 C ATOM 30 O LIG 1 -5.790 -3.568 0.060 0.00 0.00 -0.380 OA ATOM 31 C LIG 1 -5.793 -2.361 -0.694 0.00 0.00 +0.162 C ATOM 32 C LIG 1 -4.361 -1.877 -0.877 0.00 0.00 +0.055 C ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 3.138 -1.207 0.162 0.00 0.00 -0.299 N ATOM 34 H LIG 1 3.419 -1.465 -0.782 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 4.060 -0.785 1.084 0.00 0.00 +0.247 C ATOM 36 O LIG 1 3.751 -0.524 2.243 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 5.474 -0.641 0.637 0.00 0.00 +0.072 A ATOM 38 C LIG 1 5.891 -0.884 -0.675 0.00 0.00 +0.147 A ATOM 39 F LIG 1 5.010 -1.276 -1.608 0.00 0.00 -0.204 F ATOM 40 C LIG 1 7.228 -0.729 -1.053 0.00 0.00 +0.091 A ATOM 41 C LIG 1 8.165 -0.322 -0.092 0.00 0.00 +0.015 A ATOM 42 C LIG 1 7.765 -0.074 1.221 0.00 0.00 +0.001 A ATOM 43 C LIG 1 6.426 -0.233 1.583 0.00 0.00 +0.016 A BRANCH 40 44 ATOM 44 C LIG 1 7.620 -1.008 -2.474 0.00 0.00 +0.420 C ATOM 45 F LIG 1 7.406 -2.303 -2.834 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.942 -0.775 -2.717 0.00 0.00 -0.166 F ATOM 47 F LIG 1 6.943 -0.242 -3.372 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 49 ATOM 48 C LIG 1 -1.219 -2.337 -2.932 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -0.985 -3.110 -1.641 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8