REMARK Name = BDB005961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.384 1.313 0.656 0.00 0.00 +0.162 A ATOM 2 C LIG 1 4.744 0.971 -0.548 0.00 0.00 +0.163 A ATOM 3 C LIG 1 3.505 0.322 -0.517 0.00 0.00 +0.055 A ATOM 4 C LIG 1 2.868 0.045 0.703 0.00 0.00 -0.015 A ATOM 5 C LIG 1 1.537 -0.688 0.747 0.00 0.00 +0.137 C ATOM 6 N LIG 1 0.715 -0.298 1.908 0.00 0.00 -0.287 N ATOM 7 C LIG 1 1.292 0.123 3.104 0.00 0.00 +0.221 C ATOM 8 C LIG 1 2.808 0.115 3.199 0.00 0.00 +0.131 C ATOM 9 O LIG 1 0.619 0.459 4.080 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 3.489 0.423 1.897 0.00 0.00 -0.030 A ATOM 11 C LIG 1 4.749 1.041 1.871 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 1.704 -2.203 0.611 0.00 0.00 -0.023 A ATOM 13 C LIG 1 1.748 -2.778 -0.673 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.907 -4.157 -0.840 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.025 -4.979 0.276 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.214 -6.676 0.072 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.986 -4.433 1.556 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.829 -3.054 1.722 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -0.747 -0.168 1.762 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -1.423 -1.281 0.950 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -2.952 -1.172 1.004 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -3.460 0.282 1.077 0.00 0.00 +0.076 C ATOM 23 C LIG 1 -2.451 1.274 0.480 0.00 0.00 +0.024 C ATOM 24 C LIG 1 -1.111 1.231 1.221 0.00 0.00 +0.024 C BRANCH 22 25 ATOM 25 N LIG 1 -4.815 0.425 0.496 0.00 0.00 -0.295 N ATOM 26 C LIG 1 -5.941 0.772 1.248 0.00 0.00 +0.213 C ATOM 27 O LIG 1 -7.042 0.995 0.740 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 -5.790 0.872 2.745 0.00 0.00 +0.109 C BRANCH 25 29 ATOM 29 C LIG 1 -4.963 0.266 -0.971 0.00 0.00 +0.081 C ATOM 30 C LIG 1 -5.947 -0.840 -1.371 0.00 0.00 +0.050 C ATOM 31 C LIG 1 -5.956 -1.022 -2.888 0.00 0.00 +0.161 C ATOM 32 O LIG 1 -5.567 0.154 -3.603 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -6.045 1.346 -2.985 0.00 0.00 +0.161 C ATOM 34 C LIG 1 -5.284 1.588 -1.688 0.00 0.00 +0.050 C ENDBRANCH 25 29 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 36 ATOM 35 C LIG 1 7.344 2.159 1.728 0.00 0.00 +0.277 C ATOM 36 O LIG 1 6.609 1.921 0.536 0.00 0.00 -0.491 OA ENDBRANCH 1 36 BRANCH 2 37 ATOM 37 O LIG 1 5.428 1.236 -1.708 0.00 0.00 -0.486 OA BRANCH 37 38 ATOM 38 C LIG 1 4.665 1.553 -2.876 0.00 0.00 +0.167 C ATOM 39 C LIG 1 4.723 0.371 -3.839 0.00 0.00 +0.051 C ATOM 40 C LIG 1 5.307 2.784 -3.512 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 7