REMARK Name = BDB016112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.171 -0.626 0.060 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.839 -0.815 -0.031 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.369 -2.076 -0.096 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.235 -3.172 -0.040 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.581 -2.870 0.047 0.00 0.00 +0.125 A ATOM 6 N LIG 1 -3.075 -1.620 0.092 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.552 2.354 0.275 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -4.055 1.041 0.218 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -2.674 0.763 0.119 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -1.801 1.864 0.079 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -2.276 3.176 0.132 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.645 3.419 0.228 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 -8.968 4.386 1.306 0.00 0.00 +0.172 C ATOM 14 N LIG 1 -7.927 3.503 0.839 0.00 0.00 -0.274 N ATOM 15 N LIG 1 -8.261 2.357 0.223 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -7.080 1.800 -0.059 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -5.984 2.588 0.368 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -6.580 3.688 0.952 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -0.815 -4.559 -0.084 0.00 0.00 +0.024 A ATOM 20 C LIG 1 0.148 -5.124 0.725 0.00 0.00 +0.116 A ATOM 21 N LIG 1 0.209 -6.443 0.383 0.00 0.00 -0.274 N ATOM 22 C LIG 1 1.070 -7.451 0.953 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -0.654 -6.782 -0.592 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -1.285 -5.637 -0.867 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 1.015 -2.285 -0.191 0.00 0.00 -0.326 N ATOM 26 H LIG 1 1.194 -3.005 -0.888 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 1.969 -1.180 -0.289 0.00 0.00 +0.072 C ATOM 28 C LIG 1 2.009 -0.305 0.963 0.00 0.00 +0.024 C ATOM 29 C LIG 1 3.175 0.688 0.917 0.00 0.00 +0.022 C ATOM 30 C LIG 1 3.462 1.265 -0.480 0.00 0.00 +0.076 C ATOM 31 C LIG 1 2.289 1.081 -1.446 0.00 0.00 +0.022 C ATOM 32 C LIG 1 1.831 -0.375 -1.590 0.00 0.00 +0.024 C BRANCH 30 33 ATOM 33 N LIG 1 4.673 0.607 -1.018 0.00 0.00 -0.191 NA ATOM 34 H LIG 1 4.539 -0.273 -1.516 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 S LIG 1 5.798 1.558 -1.842 0.00 0.00 +0.032 S ATOM 36 O LIG 1 6.772 0.628 -2.368 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 5.063 2.451 -2.708 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 6.596 2.600 -0.589 0.00 0.00 +0.148 C ATOM 39 C LIG 1 8.098 2.664 -0.660 0.00 0.00 +0.029 C ATOM 40 C LIG 1 7.430 1.835 0.405 0.00 0.00 +0.029 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 8