REMARK Name = BDB019199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.256 -1.553 1.277 0.00 0.00 -0.280 NA ATOM 2 C LIG 1 -1.864 -0.398 0.573 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -2.771 -0.711 -0.598 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -4.075 -0.304 -0.300 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.123 -0.454 -1.184 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.833 -1.035 -2.418 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.529 -1.446 -2.743 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.097 -1.252 -3.568 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.131 0.253 0.967 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.956 0.622 1.416 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.483 -1.284 -1.827 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.882 0.259 1.579 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.648 0.694 2.697 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.697 0.559 0.215 0.00 0.00 +0.082 C ATOM 15 C LIG 1 0.363 0.212 1.265 0.00 0.00 +0.135 C ATOM 16 N LIG 1 1.718 0.246 0.756 0.00 0.00 -0.262 N ATOM 17 C LIG 1 2.199 -0.953 0.342 0.00 0.00 +0.049 A ATOM 18 C LIG 1 3.460 -0.685 -0.086 0.00 0.00 +0.023 A ATOM 19 C LIG 1 3.657 0.747 0.117 0.00 0.00 +0.094 A ATOM 20 C LIG 1 4.872 1.357 -0.229 0.00 0.00 +0.045 A ATOM 21 C LIG 1 5.824 0.458 -0.769 0.00 0.00 +0.061 A ATOM 22 C LIG 1 5.573 -0.950 -0.949 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.364 -1.595 -0.611 0.00 0.00 +0.012 A ATOM 24 C LIG 1 1.187 -2.009 0.514 0.00 0.00 +0.076 C ATOM 25 N LIG 1 2.538 1.288 0.651 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 0.166 -1.312 1.482 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -1.036 2.029 0.037 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -1.372 2.503 -1.242 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.373 1.644 -2.275 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.704 3.840 -1.461 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -2.121 4.393 -3.038 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.706 4.739 -0.399 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.378 4.291 0.880 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.047 2.949 1.097 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 1 36 ATOM 35 C LIG 1 -1.317 -3.874 2.130 0.00 0.00 +0.020 C ATOM 36 C LIG 1 -1.733 -2.900 1.033 0.00 0.00 +0.083 C ENDBRANCH 1 36 BRANCH 21 37 ATOM 37 C LIG 1 7.162 0.953 -1.186 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.055 0.277 -1.661 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.319 2.273 -0.987 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.229 2.456 -1.302 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 21 37 TORSDOF 4