REMARK Name = BDB041230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.701 -0.911 -0.864 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.333 -1.419 -2.192 0.00 0.00 +0.131 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.790 -2.142 -0.515 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -2.116 -0.928 -0.717 0.00 0.00 +0.167 A ATOM 5 N LIG 1 -2.781 0.247 -0.767 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -4.113 0.211 -0.639 0.00 0.00 +0.181 A ATOM 7 N LIG 1 -4.854 -0.889 -0.466 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -4.164 -2.046 -0.402 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.803 1.474 -0.732 0.00 0.00 +0.124 A ATOM 10 N LIG 1 -5.886 1.827 0.034 0.00 0.00 -0.256 N ATOM 11 N LIG 1 -6.384 3.052 -0.237 0.00 0.00 -0.177 NA ATOM 12 C LIG 1 -5.567 3.511 -1.186 0.00 0.00 +0.155 A ATOM 13 C LIG 1 -4.568 2.582 -1.524 0.00 0.00 +0.089 A ATOM 14 CL LIG 1 -3.372 2.833 -2.702 0.00 0.00 -0.080 Cl BRANCH 10 15 ATOM 15 C LIG 1 -6.480 1.010 1.122 0.00 0.00 +0.108 C ATOM 16 C LIG 1 -6.931 1.617 2.432 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -5.734 0.715 2.404 0.00 0.00 +0.029 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -2.760 -4.493 -0.131 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -2.060 -3.294 -0.432 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.130 0.407 -0.541 0.00 0.00 +0.141 C BRANCH 20 21 ATOM 21 C LIG 1 1.371 0.323 -0.329 0.00 0.00 -0.030 A ATOM 22 C LIG 1 1.915 -0.613 0.563 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.295 -0.681 0.768 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.158 0.197 0.103 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.618 1.126 -0.796 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.236 1.194 -1.004 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.600 0.105 0.339 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.423 1.151 0.700 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.027 2.510 0.980 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.699 0.671 0.821 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.620 -0.685 0.560 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.302 -1.014 0.281 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 8.719 -1.707 0.566 0.00 0.00 +0.436 C ATOM 34 F LIG 1 8.888 -2.295 -0.648 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.921 -1.155 0.894 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.498 -2.703 1.465 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8