REMARK Name = BDB005357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.788 -0.155 -0.765 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.843 0.547 -0.001 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.369 0.135 -0.460 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.813 0.384 -0.251 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.372 -0.465 -1.358 0.00 0.00 -0.250 N ATOM 6 C LIG 1 1.365 -1.190 -2.054 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.471 -1.978 -2.979 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.128 -0.758 -1.454 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.194 -0.978 -1.626 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.770 -0.517 -1.663 0.00 0.00 +0.074 A ATOM 11 C LIG 1 4.669 0.475 -1.231 0.00 0.00 +0.163 A ATOM 12 F LIG 1 4.222 1.560 -0.579 0.00 0.00 -0.202 F ATOM 13 C LIG 1 6.037 0.395 -1.513 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 7.112 1.627 -0.969 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 6.544 -0.673 -2.244 0.00 0.00 +0.023 A ATOM 16 C LIG 1 5.675 -1.660 -2.695 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.306 -1.580 -2.409 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 -3.927 1.148 -0.959 0.00 0.00 +0.131 A ATOM 19 C LIG 1 -3.243 -0.034 -0.644 0.00 0.00 +0.059 A ATOM 20 C LIG 1 -3.984 -1.157 -0.245 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -5.381 -1.091 -0.104 0.00 0.00 -0.033 A ATOM 22 C LIG 1 -6.035 0.120 -0.376 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -5.311 1.235 -0.800 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 -3.150 2.273 -2.799 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.254 2.271 -1.372 0.00 0.00 -0.494 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 -6.167 -2.309 0.322 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 -6.935 -2.911 -0.778 0.00 0.00 +0.067 C ATOM 28 N LIG 1 -7.562 -3.393 -1.628 0.00 0.00 -0.196 NA ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 2.306 -0.069 1.117 0.00 0.00 -0.021 A ATOM 30 C LIG 1 2.932 0.847 1.978 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.397 0.449 3.235 0.00 0.00 +0.019 A ATOM 32 C LIG 1 3.243 -0.875 3.654 0.00 0.00 +0.052 A ATOM 33 C LIG 1 2.624 -1.798 2.809 0.00 0.00 +0.019 A ATOM 34 C LIG 1 2.161 -1.400 1.551 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 3.716 -1.282 4.945 0.00 0.00 +0.099 C ATOM 36 N LIG 1 4.094 -1.609 5.992 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 -1.139 1.492 1.071 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -0.365 2.804 0.947 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -0.976 0.859 2.452 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8