REMARK Name = BDB022259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.506 4.513 0.427 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -1.972 3.137 0.383 0.00 0.00 -0.311 N ATOM 3 C LIG 1 -1.088 2.091 -0.012 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.547 0.762 -0.032 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.637 -0.266 -0.365 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.696 -0.005 -0.716 0.00 0.00 +0.032 A ATOM 7 C LIG 1 1.120 1.321 -0.716 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.961 0.450 0.317 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -3.734 1.473 0.705 0.00 0.00 +0.093 A ATOM 10 C LIG 1 0.244 2.355 -0.367 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -3.275 2.876 0.771 0.00 0.00 +0.253 A ATOM 12 O LIG 1 -4.074 3.732 1.149 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 1.548 -1.091 -0.999 0.00 0.00 -0.313 N ATOM 14 H LIG 1 1.038 -1.914 -1.316 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 2.949 -1.246 -0.893 0.00 0.00 +0.054 A ATOM 16 C LIG 1 3.643 -2.149 -1.718 0.00 0.00 +0.110 A ATOM 17 C LIG 1 5.025 -2.216 -1.596 0.00 0.00 +0.149 A ATOM 18 CL LIG 1 6.004 -3.274 -2.540 0.00 0.00 -0.061 Cl ATOM 19 N LIG 1 5.759 -1.470 -0.744 0.00 0.00 -0.229 NA ATOM 20 C LIG 1 5.086 -0.603 0.044 0.00 0.00 +0.129 A ATOM 21 C LIG 1 3.701 -0.465 -0.004 0.00 0.00 +0.057 A BRANCH 20 22 ATOM 22 C LIG 1 5.865 0.247 1.005 0.00 0.00 +0.265 C ATOM 23 N LIG 1 7.225 0.070 1.112 0.00 0.00 -0.296 N ATOM 24 C LIG 1 8.167 0.982 1.746 0.00 0.00 +0.109 C ATOM 25 C LIG 1 9.273 0.113 1.143 0.00 0.00 +0.038 C ATOM 26 C LIG 1 8.217 -0.498 0.215 0.00 0.00 +0.109 C ATOM 27 O LIG 1 5.266 1.079 1.688 0.00 0.00 -0.268 OA ENDBRANCH 20 22 BRANCH 16 28 ATOM 28 C LIG 1 2.952 -2.974 -2.657 0.00 0.00 +0.104 C ATOM 29 N LIG 1 2.346 -3.637 -3.392 0.00 0.00 -0.191 NA ENDBRANCH 16 28 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 30 ATOM 30 N LIG 1 -3.360 -0.883 0.174 0.00 0.00 -0.331 N ATOM 31 H LIG 1 -3.167 -1.163 -0.791 0.00 0.00 +0.147 HD BRANCH 30 32 ATOM 32 C LIG 1 -4.658 -1.499 0.570 0.00 0.00 +0.086 C ATOM 33 C LIG 1 -4.543 -3.008 0.259 0.00 0.00 +0.039 C ATOM 34 C LIG 1 -4.865 -1.363 2.090 0.00 0.00 +0.039 C BRANCH 32 35 ATOM 35 C LIG 1 -5.830 -0.952 -0.266 0.00 0.00 +0.151 A ATOM 36 N LIG 1 -6.977 -0.613 0.361 0.00 0.00 -0.238 NA ATOM 37 C LIG 1 -7.965 -0.119 -0.409 0.00 0.00 +0.114 A ATOM 38 C LIG 1 -7.862 0.039 -1.769 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -6.665 -0.347 -2.321 0.00 0.00 +0.114 A ATOM 40 N LIG 1 -5.642 -0.847 -1.604 0.00 0.00 -0.238 NA ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 8 30 TORSDOF 7