REMARK Name = BDB017612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.810 0.099 1.106 0.00 0.00 -0.326 N ATOM 2 C LIG 1 2.560 1.526 1.382 0.00 0.00 +0.120 C ATOM 3 C LIG 1 1.283 1.689 2.245 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.068 1.024 1.711 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.402 -0.397 1.439 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.650 -0.627 0.551 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.569 -0.860 -0.570 0.00 0.00 +0.038 A ATOM 8 C LIG 1 5.656 -0.160 -1.361 0.00 0.00 +0.035 A ATOM 9 C LIG 1 4.399 0.185 -0.848 0.00 0.00 +0.063 A ATOM 10 CL LIG 1 3.354 1.061 -1.916 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 4.030 -0.177 0.466 0.00 0.00 +0.048 A ATOM 12 C LIG 1 4.963 -0.906 1.229 0.00 0.00 +0.025 A ATOM 13 C LIG 1 6.217 -1.253 0.721 0.00 0.00 +0.015 A BRANCH 7 17 ATOM 14 C LIG 1 9.215 -0.188 0.716 0.00 0.00 +0.128 C ATOM 15 N LIG 1 9.032 -1.022 -0.450 0.00 0.00 -0.314 N ATOM 16 H LIG 1 9.859 -1.304 -0.962 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.875 -1.227 -1.159 0.00 0.00 +0.244 C ATOM 18 O LIG 1 7.916 -1.703 -2.289 0.00 0.00 -0.270 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -0.429 1.726 0.515 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 C LIG 1 -1.780 1.225 0.045 0.00 0.00 -0.031 A ATOM 21 C LIG 1 -2.872 1.190 0.923 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -4.118 0.740 0.479 0.00 0.00 +0.051 A ATOM 23 C LIG 1 -4.310 0.309 -0.842 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.653 -0.168 -1.247 0.00 0.00 +0.045 A ATOM 25 N LIG 1 -5.839 -0.645 -2.540 0.00 0.00 -0.343 N ATOM 26 H LIG 1 -5.068 -1.220 -2.871 0.00 0.00 +0.146 HD ATOM 27 C LIG 1 -7.151 -1.050 -3.029 0.00 0.00 +0.102 C ATOM 28 C LIG 1 -7.978 -1.639 -1.893 0.00 0.00 +0.023 C ATOM 29 C LIG 1 -8.027 -0.679 -0.700 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -6.663 -0.142 -0.355 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -6.460 0.354 1.032 0.00 0.00 +0.254 A ATOM 32 O LIG 1 -7.379 0.405 1.844 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 -3.219 0.371 -1.720 0.00 0.00 +0.012 A ATOM 34 N LIG 1 -5.195 0.741 1.371 0.00 0.00 -0.322 N ATOM 35 H LIG 1 -5.072 1.068 2.319 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 -1.968 0.822 -1.282 0.00 0.00 +0.005 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4