REMARK Name = BDB004151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.379 0.747 -0.060 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.479 -0.271 0.239 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -4.518 0.937 -0.464 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -3.744 0.377 0.527 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -4.252 0.038 1.345 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -4.197 0.971 -1.648 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -5.833 1.505 0.022 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -11.197 -3.462 -2.740 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -10.406 -2.589 -1.819 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -10.388 -1.202 -1.750 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -11.186 -0.319 -2.663 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -9.504 -0.732 -0.690 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -9.363 0.659 -0.227 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -8.228 1.218 0.018 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -6.967 0.494 -0.163 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -6.888 -0.630 0.825 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -7.743 -1.718 0.756 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -7.230 -2.601 1.700 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -7.785 -3.927 2.061 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -6.200 -2.045 2.309 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -5.998 -0.809 1.777 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -8.816 -1.801 -0.138 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -9.342 -3.303 -0.697 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -10.602 1.459 0.023 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -11.768 0.863 0.524 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -12.901 1.643 0.772 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -12.866 3.017 0.532 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -14.262 3.974 0.846 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -11.707 3.620 0.050 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -10.572 2.843 -0.199 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 0.005 0.119 -0.246 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.580 -0.604 0.977 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 0.606 0.201 2.279 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 1.366 1.532 2.246 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 2.889 1.393 2.154 0.00 0.00 +0.101 C BRANCH 35 36 ATOM 36 N LIG 1 3.310 1.132 0.781 0.00 0.00 -0.344 N ATOM 37 H LIG 1 2.802 1.695 0.103 0.00 0.00 +0.146 HD BRANCH 36 38 ATOM 38 C LIG 1 4.678 1.111 0.487 0.00 0.00 +0.027 A ATOM 39 C LIG 1 5.080 1.238 -0.846 0.00 0.00 +0.025 A ATOM 40 C LIG 1 6.434 1.180 -1.215 0.00 0.00 +0.025 A ATOM 41 C LIG 1 7.438 0.954 -0.264 0.00 0.00 +0.036 A ATOM 42 C LIG 1 7.029 0.773 1.060 0.00 0.00 +0.025 A ATOM 43 C LIG 1 5.673 0.837 1.424 0.00 0.00 +0.025 A BRANCH 41 44 ATOM 44 N LIG 1 8.809 0.908 -0.645 0.00 0.00 -0.270 N ATOM 45 C LIG 1 9.915 0.789 0.219 0.00 0.00 +0.240 C ATOM 46 O LIG 1 9.936 0.607 1.428 0.00 0.00 -0.273 OA ATOM 47 C LIG 1 11.175 0.963 -0.642 0.00 0.00 +0.165 C ATOM 48 C LIG 1 10.680 0.605 -2.035 0.00 0.00 +0.051 C ATOM 49 C LIG 1 9.244 1.092 -2.013 0.00 0.00 +0.116 C BRANCH 47 50 ATOM 50 N LIG 1 12.346 0.188 -0.211 0.00 0.00 -0.274 N ATOM 51 C LIG 1 13.478 0.881 0.150 0.00 0.00 +0.309 C ATOM 52 O LIG 1 13.601 2.097 0.009 0.00 0.00 -0.252 OA ATOM 53 N LIG 1 14.521 0.184 0.683 0.00 0.00 -0.240 N ATOM 54 H LIG 1 15.205 0.914 0.863 0.00 0.00 +0.159 HD ATOM 55 C LIG 1 15.167 -0.743 -0.086 0.00 0.00 +0.220 C ATOM 56 O LIG 1 16.285 -0.517 -0.544 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 14.517 -2.100 -0.204 0.00 0.00 +0.098 C ATOM 58 C LIG 1 13.104 -2.086 -0.756 0.00 0.00 +0.028 C ATOM 59 C LIG 1 12.166 -1.232 0.083 0.00 0.00 +0.110 C ENDBRANCH 47 50 ENDBRANCH 41 44 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 14