REMARK Name = BDB063548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.225 0.328 -4.564 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -0.646 0.114 -3.418 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.086 -0.106 -2.129 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.935 -0.292 -1.027 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.358 -0.383 0.261 0.00 0.00 +0.035 A ATOM 6 C LIG 1 1.029 -0.339 0.475 0.00 0.00 +0.033 A ATOM 7 C LIG 1 1.847 -0.246 -0.645 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.409 -0.371 -1.223 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -3.169 -0.809 -0.125 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -2.648 -1.496 0.418 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -4.582 -1.225 -0.233 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -5.528 -0.064 -0.602 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -5.023 0.767 -1.773 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -4.276 -0.008 -2.719 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -5.728 0.761 0.465 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -6.756 -0.573 -0.914 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -2.913 -0.044 -2.436 0.00 0.00 +0.207 A ATOM 18 C LIG 1 1.302 -0.112 -1.926 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -2.014 0.234 -3.608 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -2.519 0.541 -4.690 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -4.963 -1.841 1.098 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.980 -2.954 1.171 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.531 -3.247 1.446 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 1.520 -0.490 1.787 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.795 -0.409 2.494 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 2.777 -0.129 2.341 0.00 0.00 +0.147 A ATOM 27 C LIG 1 3.073 -0.513 3.643 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.966 -1.361 4.651 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 4.314 -0.161 4.115 0.00 0.00 +0.137 A ATOM 30 N LIG 1 5.223 0.516 3.387 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.874 0.846 2.135 0.00 0.00 +0.220 A ATOM 32 N LIG 1 3.681 0.542 1.597 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 5.797 1.534 1.346 0.00 0.00 -0.288 N ATOM 34 C LIG 1 6.832 2.389 1.842 0.00 0.00 +0.185 C ATOM 35 C LIG 1 6.841 3.077 0.465 0.00 0.00 +0.280 C ATOM 36 F LIG 1 7.814 2.685 -0.393 0.00 0.00 -0.202 F ATOM 37 F LIG 1 6.858 4.431 0.476 0.00 0.00 -0.202 F ATOM 38 C LIG 1 5.463 2.419 0.272 0.00 0.00 +0.185 C ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 4