REMARK Name = BDB029315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.714 1.124 -0.613 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.491 1.830 -0.652 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.811 2.844 -1.246 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.437 1.108 0.207 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.756 1.420 0.486 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.465 0.568 1.343 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.814 -0.563 1.893 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.472 -0.871 1.595 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.796 -0.004 0.741 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.615 -0.051 0.248 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.308 0.953 -1.751 0.00 0.00 -0.039 A ATOM 12 C LIG 1 3.054 0.642 -1.176 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.927 1.480 -1.263 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.059 2.664 -1.989 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.275 3.008 -2.579 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.381 2.169 -2.452 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.585 -0.029 -1.591 0.00 0.00 +0.005 C ATOM 18 C LIG 1 6.514 -0.132 -2.862 0.00 0.00 +0.030 C ATOM 19 C LIG 1 6.597 -1.663 -2.671 0.00 0.00 +0.093 C ATOM 20 C LIG 1 5.315 -1.567 -1.820 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 7.774 -2.147 -1.975 0.00 0.00 +0.066 C ATOM 22 N LIG 1 8.712 -2.497 -1.389 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 6.382 0.355 -0.315 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 8.100 -0.655 2.072 0.00 0.00 +0.151 C ATOM 25 N LIG 1 6.666 -0.714 1.973 0.00 0.00 -0.320 N ATOM 26 C LIG 1 5.874 -0.271 0.942 0.00 0.00 +0.134 A ATOM 27 N LIG 1 4.617 -0.508 1.262 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 4.585 -1.118 2.490 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 5.823 -1.234 2.906 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -0.792 -2.072 2.195 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.656 -2.965 2.752 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.083 -1.732 3.178 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.073 -2.776 1.277 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -4.910 0.865 1.693 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 -5.818 -0.248 1.383 0.00 0.00 -0.295 NA ATOM 36 C LIG 1 -5.982 -0.490 -0.053 0.00 0.00 +0.094 C ATOM 37 C LIG 1 -7.233 0.067 -0.695 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -7.431 1.568 -0.826 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -7.076 0.763 -2.039 0.00 0.00 +0.011 C ATOM 40 C LIG 1 -8.450 -0.814 -0.522 0.00 0.00 +0.168 C ATOM 41 O LIG 1 -9.018 -0.670 0.777 0.00 0.00 -0.378 OA ATOM 42 C LIG 1 -8.167 -1.143 1.822 0.00 0.00 +0.175 C ATOM 43 C LIG 1 -7.067 -0.123 2.154 0.00 0.00 +0.113 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8