REMARK Name = BDB007220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.063 0.869 0.828 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -6.794 -0.265 1.220 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -6.192 -1.525 1.139 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -4.867 -1.652 0.698 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -4.194 -2.990 0.602 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -2.701 -2.945 0.910 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -2.021 -1.756 0.590 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -2.716 -0.713 -0.199 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -2.167 -3.966 1.351 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -4.138 -0.522 0.317 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -4.735 0.743 0.411 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.671 -0.935 -1.721 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -3.083 0.103 -2.583 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.057 -0.055 -3.972 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.611 -1.252 -4.524 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.581 -1.448 -6.232 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.184 -2.288 -3.698 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.211 -2.130 -2.307 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 -0.626 -1.569 0.915 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.192 -0.695 0.185 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.543 -0.513 0.512 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.133 -1.201 1.582 0.00 0.00 -0.027 A ATOM 23 C LIG 1 1.316 -2.055 2.328 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -0.035 -2.236 1.997 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 3.602 -0.960 1.904 0.00 0.00 +0.103 C ATOM 26 C LIG 1 4.178 -1.668 3.138 0.00 0.00 +0.033 C BRANCH 25 27 ATOM 27 N LIG 1 4.500 -1.111 0.729 0.00 0.00 -0.292 N ATOM 28 C LIG 1 4.644 -2.278 -0.026 0.00 0.00 +0.213 C ATOM 29 O LIG 1 5.492 -2.387 -0.915 0.00 0.00 -0.276 OA ATOM 30 C LIG 1 3.707 -3.438 0.207 0.00 0.00 +0.109 C BRANCH 27 31 ATOM 31 C LIG 1 5.433 0.011 0.466 0.00 0.00 +0.077 C ATOM 32 C LIG 1 5.235 0.634 -0.932 0.00 0.00 +0.024 C ATOM 33 C LIG 1 6.489 1.340 -1.464 0.00 0.00 +0.020 C ATOM 34 C LIG 1 7.301 1.982 -0.326 0.00 0.00 +0.056 C ATOM 35 C LIG 1 7.809 0.904 0.661 0.00 0.00 +0.020 C ATOM 36 C LIG 1 6.903 -0.333 0.745 0.00 0.00 +0.024 C BRANCH 34 37 ATOM 37 N LIG 1 8.327 2.922 -0.818 0.00 0.00 -0.305 NA ATOM 38 C LIG 1 9.337 2.327 -1.692 0.00 0.00 +0.104 C ATOM 39 C LIG 1 8.966 3.667 0.268 0.00 0.00 +0.104 C ENDBRANCH 34 37 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 40 ATOM 40 O LIG 1 -8.077 -0.040 1.648 0.00 0.00 -0.491 OA ATOM 41 C LIG 1 -8.797 -1.143 2.178 0.00 0.00 +0.277 C ENDBRANCH 2 40 BRANCH 1 42 ATOM 42 O LIG 1 -6.667 2.096 0.949 0.00 0.00 -0.485 OA BRANCH 42 43 ATOM 43 C LIG 1 -6.623 2.930 -0.220 0.00 0.00 +0.170 C ATOM 44 C LIG 1 -6.893 4.359 0.254 0.00 0.00 +0.052 C BRANCH 43 46 ATOM 45 C LIG 1 -9.092 2.466 -0.829 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -7.636 2.469 -1.286 0.00 0.00 +0.041 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 10