REMARK Name = BDB017429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.046 1.092 0.783 0.00 0.00 +0.102 A ATOM 2 C LIG 1 -1.086 0.138 1.024 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -2.206 0.894 1.342 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -3.449 0.333 1.656 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -3.588 -1.068 1.619 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -2.458 -1.840 1.304 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -1.794 2.194 1.265 0.00 0.00 -0.276 N ATOM 8 H LIG 1 -2.346 3.027 1.432 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -1.215 -1.263 0.999 0.00 0.00 +0.012 A ATOM 10 N LIG 1 -0.509 2.347 0.912 0.00 0.00 -0.173 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -4.918 -1.712 1.941 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -6.142 -1.505 1.071 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -6.202 -0.671 -0.179 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -7.454 -0.035 -0.206 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -7.855 0.816 -1.216 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -6.953 1.038 -2.257 0.00 0.00 +0.017 A ATOM 17 C LIG 1 -5.697 0.406 -2.257 0.00 0.00 +0.018 A ATOM 18 BR LIG 1 -4.497 0.729 -3.683 0.00 0.00 -0.050 Br ATOM 19 N LIG 1 -8.192 -0.409 0.918 0.00 0.00 -0.284 N ATOM 20 H LIG 1 -9.130 -0.108 1.134 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 -5.315 -0.457 -1.224 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -7.490 -1.291 1.720 0.00 0.00 +0.228 C ATOM 23 O LIG 1 -7.862 -1.808 2.760 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -5.463 -2.844 1.093 0.00 0.00 +0.031 C ENDBRANCH 5 11 BRANCH 1 28 ATOM 25 C LIG 1 4.011 0.489 -0.333 0.00 0.00 +0.121 A ATOM 26 N LIG 1 3.289 1.488 -0.886 0.00 0.00 -0.240 NA ATOM 27 C LIG 1 2.000 1.656 -0.492 0.00 0.00 +0.123 A ATOM 28 C LIG 1 1.347 0.850 0.428 0.00 0.00 +0.021 A ATOM 29 C LIG 1 2.090 -0.183 0.989 0.00 0.00 +0.015 A ATOM 30 C LIG 1 3.421 -0.365 0.602 0.00 0.00 +0.044 A BRANCH 25 35 ATOM 31 C LIG 1 9.244 -0.194 -1.363 0.00 0.00 +0.105 C ATOM 32 N LIG 1 8.232 0.847 -1.211 0.00 0.00 -0.302 NA ATOM 33 C LIG 1 7.619 0.829 0.132 0.00 0.00 +0.103 C ATOM 34 C LIG 1 6.337 -0.026 0.283 0.00 0.00 +0.122 C ATOM 35 N LIG 1 5.328 0.299 -0.740 0.00 0.00 -0.313 N ATOM 36 C LIG 1 5.787 1.167 -1.838 0.00 0.00 +0.122 C ATOM 37 C LIG 1 7.206 0.736 -2.275 0.00 0.00 +0.103 C ENDBRANCH 25 35 ENDBRANCH 1 28 TORSDOF 3