REMARK Name = BDB001502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.288 -2.586 2.140 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -2.609 -2.503 1.894 0.00 0.00 -0.196 NA ATOM 3 C LIG 1 -3.470 -3.075 2.762 0.00 0.00 +0.164 A ATOM 4 C LIG 1 -3.007 -3.725 3.893 0.00 0.00 +0.181 A ATOM 5 F LIG 1 -3.841 -4.308 4.766 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.651 -3.764 4.075 0.00 0.00 +0.156 A ATOM 7 N LIG 1 -0.778 -3.207 3.215 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.479 -1.988 1.179 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -1.064 -1.602 0.453 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 C LIG 1 3.675 -1.323 0.666 0.00 0.00 -0.039 A ATOM 11 C LIG 1 2.750 -0.958 -0.315 0.00 0.00 +0.006 A ATOM 12 C LIG 1 1.383 -1.185 -0.119 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.897 -1.775 1.059 0.00 0.00 +0.034 A ATOM 14 C LIG 1 1.833 -2.134 2.032 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.203 -1.908 1.845 0.00 0.00 +0.006 A BRANCH 10 16 ATOM 16 C LIG 1 5.152 -1.081 0.461 0.00 0.00 +0.131 C BRANCH 16 23 ATOM 17 C LIG 1 10.561 3.356 -2.190 0.00 0.00 +0.109 C ATOM 18 C LIG 1 10.511 1.966 -1.607 0.00 0.00 +0.213 C ATOM 19 N LIG 1 9.378 1.627 -0.887 0.00 0.00 -0.299 N ATOM 20 C LIG 1 8.271 2.551 -0.609 0.00 0.00 +0.126 C ATOM 21 C LIG 1 7.349 2.069 0.518 0.00 0.00 +0.126 C ATOM 22 N LIG 1 6.877 0.698 0.306 0.00 0.00 -0.298 N ATOM 23 C LIG 1 5.603 0.349 0.750 0.00 0.00 +0.220 C ATOM 24 O LIG 1 4.894 1.158 1.349 0.00 0.00 -0.275 OA ATOM 25 C LIG 1 7.819 -0.234 -0.327 0.00 0.00 +0.126 C ATOM 26 C LIG 1 9.266 0.278 -0.331 0.00 0.00 +0.126 C ATOM 27 O LIG 1 11.450 1.188 -1.771 0.00 0.00 -0.276 OA ENDBRANCH 16 23 ENDBRANCH 10 16 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 28 ATOM 28 N LIG 1 -4.873 -2.995 2.570 0.00 0.00 -0.297 N ATOM 29 H LIG 1 -5.314 -3.864 2.856 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.613 -2.292 1.599 0.00 0.00 +0.032 A ATOM 31 C LIG 1 -5.144 -1.133 0.971 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -5.931 -0.437 0.044 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -7.224 -0.880 -0.250 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -7.711 -2.031 0.376 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -6.917 -2.718 1.301 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 -8.102 -0.176 -1.228 0.00 0.00 +0.248 C ATOM 37 N LIG 1 -7.952 1.196 -1.265 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -7.350 1.624 -0.570 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 -8.892 -0.844 -1.885 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -8.614 2.122 -2.106 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -8.360 3.495 -1.920 0.00 0.00 +0.062 A ATOM 42 CL LIG 1 -7.266 4.039 -0.692 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -8.980 4.459 -2.720 0.00 0.00 +0.022 A ATOM 44 C LIG 1 -9.863 4.063 -3.722 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -10.121 2.708 -3.920 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -9.500 1.743 -3.119 0.00 0.00 +0.025 A ENDBRANCH 37 40 ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 3 28 TORSDOF 8