REMARK Name = BDB015944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.167 -0.053 0.167 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -1.528 0.400 -0.929 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.179 0.403 -0.938 0.00 0.00 +0.132 A ATOM 4 C LIG 1 0.555 -0.088 0.140 0.00 0.00 +0.067 A ATOM 5 C LIG 1 -0.194 -0.510 1.223 0.00 0.00 +0.127 A ATOM 6 N LIG 1 -1.541 -0.508 1.265 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -5.794 -0.554 1.255 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -4.388 -0.559 1.243 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -3.644 -0.039 0.163 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.368 0.495 -0.919 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -5.764 0.512 -0.923 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -6.472 -0.009 0.159 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 -9.300 -2.652 4.085 0.00 0.00 +0.172 C ATOM 14 N LIG 1 -8.079 -2.035 3.627 0.00 0.00 -0.274 N ATOM 15 N LIG 1 -7.074 -1.831 4.496 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -6.125 -1.266 3.745 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -6.515 -1.101 2.394 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -7.796 -1.616 2.359 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 2.009 -0.165 0.209 0.00 0.00 +0.137 A ATOM 20 S LIG 1 2.943 -0.910 -1.029 0.00 0.00 -0.041 S ATOM 21 C LIG 1 4.341 -0.578 -0.087 0.00 0.00 +0.187 A ATOM 22 N LIG 1 4.078 0.023 1.056 0.00 0.00 -0.136 NA ATOM 23 N LIG 1 2.728 0.239 1.238 0.00 0.00 -0.141 NA BRANCH 21 24 ATOM 24 C LIG 1 5.671 -0.937 -0.573 0.00 0.00 +0.274 C ATOM 25 N LIG 1 6.766 -0.794 0.279 0.00 0.00 -0.293 N ATOM 26 C LIG 1 6.756 -0.472 1.702 0.00 0.00 +0.139 C ATOM 27 C LIG 1 8.191 -0.732 2.177 0.00 0.00 +0.133 C ATOM 28 C LIG 1 9.017 -0.565 0.905 0.00 0.00 +0.052 C ATOM 29 C LIG 1 8.105 -1.133 -0.167 0.00 0.00 +0.111 C ATOM 30 O LIG 1 5.864 -1.359 -1.718 0.00 0.00 -0.268 OA BRANCH 27 31 ATOM 31 O LIG 1 8.618 0.167 3.186 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 8.527 1.075 2.849 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 21 24 ENDBRANCH 4 19 BRANCH 3 33 ATOM 33 N LIG 1 0.482 0.909 -2.076 0.00 0.00 -0.328 N ATOM 34 H LIG 1 1.137 1.630 -1.782 0.00 0.00 +0.147 HD BRANCH 33 35 ATOM 35 C LIG 1 -0.391 1.395 -3.150 0.00 0.00 +0.109 C BRANCH 35 36 ATOM 36 C LIG 1 0.443 1.753 -4.378 0.00 0.00 +0.034 C ATOM 37 C LIG 1 -0.348 2.400 -5.537 0.00 0.00 +0.087 C ATOM 38 N LIG 1 0.041 3.723 -5.005 0.00 0.00 -0.315 NA ATOM 39 H LIG 1 0.273 4.419 -5.714 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 1.205 3.095 -4.345 0.00 0.00 +0.087 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 3 33 TORSDOF 8