REMARK Name = BDB005364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.848 -0.545 0.306 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -0.046 -0.689 -0.769 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.213 -0.132 -0.345 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.611 0.073 -0.789 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.182 0.646 0.474 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.205 0.863 1.477 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.336 1.371 2.579 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.988 0.336 0.912 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.288 0.134 1.305 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.582 0.611 0.729 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.142 -0.017 1.865 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.345 -0.779 2.891 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.539 0.030 2.060 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.378 0.644 1.134 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.826 1.229 0.004 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.850 1.990 -1.152 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.446 1.213 -0.200 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 18 C LIG 1 4.594 -0.563 0.625 0.00 0.00 -0.018 A ATOM 19 C LIG 1 3.268 -0.122 0.561 0.00 0.00 +0.022 A ATOM 20 C LIG 1 2.228 -1.034 0.349 0.00 0.00 +0.079 A ATOM 21 C LIG 1 2.570 -2.384 0.245 0.00 0.00 +0.225 A ATOM 22 N LIG 1 3.844 -2.842 0.275 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 4.819 -1.928 0.476 0.00 0.00 +0.118 A BRANCH 21 24 ATOM 24 O LIG 1 1.543 -3.299 0.085 0.00 0.00 -0.479 OA ATOM 25 C LIG 1 1.982 -4.652 0.128 0.00 0.00 +0.279 C ENDBRANCH 21 24 BRANCH 18 26 ATOM 26 C LIG 1 5.733 0.397 0.850 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 6.411 0.257 2.196 0.00 0.00 +0.311 C ATOM 28 O LIG 1 6.224 -0.640 3.005 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 7.297 1.283 2.358 0.00 0.00 -0.465 OA BRANCH 29 31 ATOM 30 C LIG 1 7.233 2.054 4.650 0.00 0.00 +0.048 C ATOM 31 C LIG 1 8.021 1.296 3.598 0.00 0.00 +0.229 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 18 26 ENDBRANCH 1 20 BRANCH 4 32 ATOM 32 C LIG 1 -2.734 1.005 -1.981 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -2.225 2.317 -1.952 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -2.357 3.160 -3.058 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.003 2.709 -4.211 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -3.517 1.409 -4.253 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -3.385 0.565 -3.147 0.00 0.00 +0.007 A BRANCH 35 38 ATOM 38 C LIG 1 -3.135 3.570 -5.349 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -3.237 4.263 -6.275 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 4 32 BRANCH 2 40 ATOM 40 C LIG 1 0.257 -1.284 -2.067 0.00 0.00 +0.083 C ATOM 41 C LIG 1 0.467 -0.229 -3.152 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -0.757 -2.347 -2.488 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 10