REMARK Name = BDB030804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.054 1.294 -0.007 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.450 1.174 -0.046 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.125 0.574 -1.130 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.598 0.449 -1.128 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -4.284 0.984 -0.029 0.00 0.00 -0.337 N ATOM 6 H LIG 1 -4.899 1.721 -0.385 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -5.110 0.104 0.812 0.00 0.00 +0.077 C ATOM 8 C LIG 1 -6.389 -0.321 0.080 0.00 0.00 +0.063 C ATOM 9 C LIG 1 -6.098 -1.107 -1.196 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -5.595 -0.258 -2.231 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -4.211 -0.137 -2.173 0.00 0.00 +0.207 A ATOM 12 C LIG 1 -3.437 -0.656 -3.347 0.00 0.00 +0.295 A ATOM 13 N LIG 1 -2.055 -0.509 -3.320 0.00 0.00 -0.308 N ATOM 14 C LIG 1 -1.291 -1.001 -4.457 0.00 0.00 +0.152 C ATOM 15 O LIG 1 -4.041 -1.201 -4.273 0.00 0.00 -0.264 OA ATOM 16 C LIG 1 -1.382 0.099 -2.220 0.00 0.00 +0.054 A ATOM 17 C LIG 1 0.013 0.243 -2.200 0.00 0.00 +0.028 A ATOM 18 C LIG 1 0.662 0.839 -1.112 0.00 0.00 +0.025 A ENDROOT BRANCH 7 19 ATOM 19 C LIG 1 -5.327 0.848 2.109 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -6.585 0.768 2.943 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -6.250 2.041 2.213 0.00 0.00 +0.005 C ENDBRANCH 7 19 BRANCH 1 22 ATOM 22 N LIG 1 0.548 1.936 1.092 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.106 2.141 1.840 0.00 0.00 +0.154 HD BRANCH 22 26 ATOM 24 C LIG 1 3.963 0.791 1.563 0.00 0.00 +0.220 A ATOM 25 N LIG 1 2.708 0.889 1.093 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 1.866 1.813 1.605 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.283 2.675 2.607 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.265 3.865 3.317 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.578 2.520 3.033 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.422 1.597 2.533 0.00 0.00 -0.221 NA BRANCH 24 34 ATOM 31 C LIG 1 5.291 -1.632 -1.774 0.00 0.00 +0.009 C ATOM 32 C LIG 1 5.066 -2.213 -0.375 0.00 0.00 +0.006 C ATOM 33 C LIG 1 4.120 -1.326 0.453 0.00 0.00 +0.111 C ATOM 34 N LIG 1 4.827 -0.154 0.992 0.00 0.00 -0.297 N ATOM 35 C LIG 1 5.995 -0.466 1.833 0.00 0.00 +0.139 C ATOM 36 C LIG 1 7.015 -1.265 1.005 0.00 0.00 +0.132 C ATOM 37 C LIG 1 6.378 -2.503 0.374 0.00 0.00 +0.037 C BRANCH 36 38 ATOM 38 O LIG 1 7.575 -0.435 -0.016 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 6.874 0.205 -0.252 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 24 34 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 5