REMARK Name = BDB027243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.287 -0.677 -0.017 0.00 0.00 +0.071 A ATOM 2 N LIG 1 1.878 -1.650 -0.862 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.546 -1.826 -1.020 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.451 -1.082 -0.380 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.017 -0.048 0.468 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.369 0.131 0.656 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.580 -0.290 0.373 0.00 0.00 +0.155 A ATOM 8 C LIG 1 5.731 0.004 1.442 0.00 0.00 +0.165 A ATOM 9 F LIG 1 6.242 0.409 2.615 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.344 -0.115 1.333 0.00 0.00 +0.052 A ATOM 11 C LIG 1 3.751 -0.537 0.134 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.616 -0.840 -0.935 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.010 -0.717 -0.824 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.803 -0.407 -0.467 0.00 0.00 +0.277 C ATOM 15 O LIG 1 7.917 -0.131 0.610 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.831 -1.306 -0.571 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -2.243 -2.725 -0.510 0.00 0.00 +0.127 C ATOM 18 C LIG 1 -3.806 -2.837 -0.484 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -4.355 -2.096 -1.726 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -3.838 -0.658 -1.822 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.310 -0.618 -1.789 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -4.201 -4.254 -0.596 0.00 0.00 -0.323 NA ATOM 23 H LIG 1 -3.889 -4.651 -1.481 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -3.776 -4.813 0.143 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -4.326 -2.276 0.869 0.00 0.00 +0.095 C BRANCH 25 26 ATOM 26 C LIG 1 -5.827 -2.076 1.012 0.00 0.00 +0.343 C ATOM 27 F LIG 1 -6.524 -3.198 0.731 0.00 0.00 -0.209 F ATOM 28 F LIG 1 -6.267 -1.103 0.179 0.00 0.00 -0.209 F ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 29 ATOM 29 C LIG 1 -1.021 0.787 1.234 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 -0.648 2.188 1.340 0.00 0.00 -0.310 N ATOM 31 C LIG 1 -0.751 3.132 0.356 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -0.292 4.302 0.941 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -0.275 5.448 0.128 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -0.722 5.345 -1.145 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 -1.140 4.136 -1.580 0.00 0.00 +0.225 A ATOM 36 N LIG 1 0.051 4.091 2.262 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 -1.194 2.972 -0.901 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -0.188 2.813 2.470 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 0.159 6.690 0.573 0.00 0.00 -0.341 N ATOM 40 H LIG 1 0.150 6.783 1.582 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -0.225 7.448 0.024 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 9