REMARK Name = BDB060405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.410 -2.087 1.852 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.117 -1.976 0.468 0.00 0.00 +0.235 C ATOM 3 O LIG 1 0.318 -2.518 -0.595 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.303 -3.766 -0.270 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -1.343 -3.589 0.865 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -1.108 -2.284 1.666 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.732 -1.087 1.117 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -2.346 -1.093 -0.081 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -2.783 0.136 -0.318 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -2.458 0.914 0.757 0.00 0.00 +0.115 A ATOM 11 C LIG 1 -1.829 0.141 1.708 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -2.712 2.332 0.844 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -3.944 2.861 0.447 0.00 0.00 +0.169 A ATOM 14 F LIG 1 -4.928 2.054 0.020 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.183 4.230 0.518 0.00 0.00 +0.177 A ATOM 16 F LIG 1 -5.382 4.708 0.147 0.00 0.00 -0.201 F ATOM 17 C LIG 1 -3.190 5.091 0.979 0.00 0.00 +0.079 A ATOM 18 CL LIG 1 -3.471 6.785 1.076 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -1.951 4.582 1.371 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -1.713 3.204 1.305 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 1.465 -0.503 0.130 0.00 0.00 +0.251 C ATOM 22 N LIG 1 2.172 -0.254 -1.062 0.00 0.00 -0.272 N ATOM 23 C LIG 1 2.891 -1.314 -1.774 0.00 0.00 +0.138 C ATOM 24 O LIG 1 1.152 0.391 0.925 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 2.352 1.096 -1.542 0.00 0.00 +0.037 A ATOM 26 C LIG 1 3.490 1.450 -2.288 0.00 0.00 +0.040 A ATOM 27 C LIG 1 3.635 2.777 -2.740 0.00 0.00 +0.041 A ATOM 28 C LIG 1 2.674 3.755 -2.487 0.00 0.00 +0.078 A ATOM 29 N LIG 1 2.960 5.016 -2.987 0.00 0.00 -0.247 NA ATOM 30 C LIG 1 4.118 4.989 -3.605 0.00 0.00 +0.157 A ATOM 31 C LIG 1 1.523 3.392 -1.767 0.00 0.00 +0.031 A ATOM 32 S LIG 1 4.929 3.482 -3.638 0.00 0.00 -0.075 S ATOM 33 C LIG 1 1.377 2.075 -1.307 0.00 0.00 +0.025 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 0.892 -3.164 3.945 0.00 0.00 +0.194 C ATOM 35 O LIG 1 0.972 -3.242 2.524 0.00 0.00 -0.374 OA ENDBRANCH 1 35 BRANCH 5 36 ATOM 36 O LIG 1 -2.704 -3.739 0.432 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -2.936 -2.930 -0.080 0.00 0.00 +0.210 HD ENDBRANCH 5 36 BRANCH 4 38 ATOM 38 C LIG 1 -0.885 -4.377 -1.551 0.00 0.00 +0.190 C BRANCH 38 39 ATOM 39 O LIG 1 -1.546 -5.610 -1.291 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -2.327 -5.385 -0.743 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 8