REMARK Name = BDB053644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.341 2.615 0.150 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.727 1.568 0.989 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.768 0.701 1.524 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.408 0.872 1.238 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.025 1.926 0.408 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.985 2.793 -0.130 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.489 -0.049 1.817 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -0.067 -0.764 2.396 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.871 -0.087 1.683 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -2.553 0.697 1.028 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.479 -1.258 2.484 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -3.926 -1.457 2.313 0.00 0.00 -0.288 NA ATOM 13 C LIG 1 -4.330 -1.812 0.945 0.00 0.00 +0.132 C ATOM 14 C LIG 1 -5.780 -1.341 0.840 0.00 0.00 +0.217 C ATOM 15 C LIG 1 -5.735 -0.020 1.618 0.00 0.00 +0.170 C ATOM 16 C LIG 1 -4.765 -0.330 2.767 0.00 0.00 +0.120 C BRANCH 15 17 ATOM 17 O LIG 1 -5.244 1.071 0.832 0.00 0.00 -0.387 OA ATOM 18 H LIG 1 -4.274 0.953 0.720 0.00 0.00 +0.210 HD ENDBRANCH 15 17 BRANCH 14 19 ATOM 19 O LIG 1 -6.157 -1.210 -0.532 0.00 0.00 -0.485 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.511 -1.080 -0.671 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -8.346 -2.195 -0.580 0.00 0.00 +0.048 A ATOM 22 C LIG 1 -9.719 -2.041 -0.766 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -10.235 -0.780 -1.054 0.00 0.00 +0.124 A ATOM 24 F LIG 1 -11.555 -0.635 -1.231 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -9.403 0.329 -1.167 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -8.029 0.176 -0.984 0.00 0.00 +0.048 A ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 S LIG 1 3.542 3.735 -0.539 0.00 0.00 -0.048 S BRANCH 27 34 ATOM 28 C LIG 1 5.882 0.899 -1.831 0.00 0.00 +0.153 A ATOM 29 C LIG 1 5.629 0.977 -3.247 0.00 0.00 +0.105 A ATOM 30 N LIG 1 4.750 1.919 -3.690 0.00 0.00 -0.234 N ATOM 31 C LIG 1 4.647 1.837 -5.053 0.00 0.00 +0.113 A ATOM 32 C LIG 1 5.471 0.822 -5.488 0.00 0.00 +0.022 A ATOM 33 N LIG 1 4.093 2.780 -2.910 0.00 0.00 -0.139 NA ATOM 34 C LIG 1 4.366 2.646 -1.652 0.00 0.00 +0.214 A ATOM 35 C LIG 1 6.096 0.272 -4.341 0.00 0.00 +0.033 A ATOM 36 N LIG 1 5.240 1.752 -1.094 0.00 0.00 -0.203 NA BRANCH 28 37 ATOM 37 N LIG 1 6.774 -0.038 -1.348 0.00 0.00 -0.281 N ATOM 38 H LIG 1 7.276 -0.568 -2.043 0.00 0.00 +0.155 HD BRANCH 37 44 ATOM 39 C LIG 1 8.956 -1.820 2.712 0.00 0.00 +0.065 C ATOM 40 C LIG 1 8.109 -1.123 1.720 0.00 0.00 +0.035 A ATOM 41 N LIG 1 7.126 -0.247 2.080 0.00 0.00 -0.280 N ATOM 42 H LIG 1 6.853 0.042 3.013 0.00 0.00 +0.189 HD ATOM 43 N LIG 1 6.460 0.268 1.041 0.00 0.00 -0.158 NA ATOM 44 C LIG 1 7.048 -0.247 -0.041 0.00 0.00 +0.146 A ATOM 45 C LIG 1 8.081 -1.145 0.344 0.00 0.00 +0.068 A ENDBRANCH 37 44 ENDBRANCH 28 37 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 10