REMARK Name = BDB019240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.543 -0.502 0.275 0.00 0.00 -0.279 NA ATOM 2 C LIG 1 -0.926 -1.822 -0.060 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.280 -2.885 0.957 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.903 -3.958 0.315 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.328 -5.083 0.989 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.114 -5.114 2.367 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.496 -4.042 3.035 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -2.624 -6.489 3.271 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.025 -3.704 -1.043 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -2.452 -4.316 -1.722 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.075 -2.911 2.327 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.500 -2.460 -1.381 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.518 -1.977 -2.502 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.587 -1.520 -0.171 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.566 -0.165 -0.897 0.00 0.00 +0.082 C ATOM 16 C LIG 1 1.844 0.602 -0.781 0.00 0.00 +0.116 A ATOM 17 N LIG 1 3.021 0.248 -1.253 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.878 1.268 -0.927 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.212 2.279 -0.236 0.00 0.00 +0.069 A ATOM 20 C LIG 1 3.847 3.444 0.210 0.00 0.00 +0.029 A ATOM 21 C LIG 1 5.216 3.558 -0.058 0.00 0.00 +0.017 A ATOM 22 C LIG 1 5.904 2.543 -0.738 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.246 1.395 -1.196 0.00 0.00 +0.044 A ATOM 24 N LIG 1 1.920 1.827 -0.166 0.00 0.00 -0.327 N ATOM 25 C LIG 1 0.784 2.491 0.436 0.00 0.00 +0.125 C ATOM 26 C LIG 1 -0.253 1.476 0.895 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.656 0.551 -0.268 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 1.445 -2.629 -0.760 0.00 0.00 -0.004 A ATOM 29 C LIG 1 2.052 -3.554 0.105 0.00 0.00 +0.145 A ATOM 30 F LIG 1 1.873 -3.425 1.430 0.00 0.00 -0.204 F ATOM 31 C LIG 1 2.836 -4.602 -0.382 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 3.560 -5.730 0.700 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 3.033 -4.745 -1.752 0.00 0.00 +0.023 A ATOM 34 C LIG 1 2.444 -3.836 -2.629 0.00 0.00 +0.002 A ATOM 35 C LIG 1 1.657 -2.788 -2.138 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.350 2.674 -1.015 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.850 2.443 -2.100 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.052 3.044 0.077 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.541 3.023 0.908 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.959 -0.354 -0.114 0.00 0.00 +0.114 C BRANCH 40 41 ATOM 41 C LIG 1 -3.679 0.841 0.544 0.00 0.00 +0.176 C BRANCH 41 42 ATOM 42 O LIG 1 -3.301 2.059 -0.098 0.00 0.00 -0.373 OA BRANCH 42 44 ATOM 43 C LIG 1 -4.026 3.492 1.775 0.00 0.00 +0.041 C ATOM 44 C LIG 1 -4.030 3.242 0.263 0.00 0.00 +0.061 C ATOM 45 C LIG 1 -5.463 3.186 -0.278 0.00 0.00 +0.041 C ATOM 46 C LIG 1 -3.285 4.391 -0.431 0.00 0.00 +0.041 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 7