REMARK Name = BDB010009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.465 1.050 -1.407 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.454 0.614 -0.462 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.729 -0.714 -0.715 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.051 -1.007 -1.823 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.119 -2.212 -2.404 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.639 -3.122 -1.785 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.426 -2.929 -0.702 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.522 -1.708 -0.144 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.751 0.080 -2.254 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 0.723 5.433 -3.765 0.00 0.00 +0.044 C ATOM 11 C LIG 1 1.122 4.554 -2.617 0.00 0.00 -0.050 A ATOM 12 C LIG 1 0.642 3.239 -2.532 0.00 0.00 +0.018 A ATOM 13 C LIG 1 1.026 2.399 -1.476 0.00 0.00 +0.059 A ATOM 14 C LIG 1 1.950 2.870 -0.532 0.00 0.00 +0.131 A ATOM 15 C LIG 1 2.423 4.182 -0.603 0.00 0.00 +0.046 A ATOM 16 C LIG 1 2.019 5.016 -1.647 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 2.309 2.062 0.517 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 3.707 1.739 0.540 0.00 0.00 +0.230 C BRANCH 18 19 ATOM 19 C LIG 1 3.987 0.413 -0.170 0.00 0.00 +0.056 C BRANCH 19 20 ATOM 20 C LIG 1 3.235 -0.785 0.430 0.00 0.00 +0.088 C BRANCH 20 21 ATOM 21 N LIG 1 3.560 -1.069 1.837 0.00 0.00 -0.298 NA ATOM 22 C LIG 1 4.977 -1.467 2.005 0.00 0.00 +0.112 C ATOM 23 C LIG 1 5.187 -2.352 3.244 0.00 0.00 +0.175 C ATOM 24 O LIG 1 4.489 -3.603 3.152 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 3.284 -3.517 2.378 0.00 0.00 +0.175 C ATOM 26 C LIG 1 2.663 -2.112 2.388 0.00 0.00 +0.112 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 6 27 ATOM 27 C LIG 1 -0.621 -4.505 -2.382 0.00 0.00 +0.375 C ATOM 28 O LIG 1 0.021 -4.879 -3.349 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -1.432 -5.381 -1.742 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -1.331 -6.203 -2.264 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 6 27 BRANCH 8 31 ATOM 31 N LIG 1 -2.365 -1.480 0.933 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -2.824 -0.581 0.866 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.293 -2.499 1.428 0.00 0.00 +0.072 C ATOM 34 C LIG 1 -2.592 -3.731 1.991 0.00 0.00 +0.028 C BRANCH 33 35 ATOM 35 C LIG 1 -4.338 -2.836 0.397 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -5.408 -1.836 0.027 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -5.772 -3.071 0.802 0.00 0.00 +0.005 C ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 8 31 BRANCH 2 38 ATOM 38 C LIG 1 -0.996 1.436 0.609 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C LIG 1 -2.040 2.409 0.108 0.00 0.00 -0.028 A ATOM 40 C LIG 1 -1.895 3.780 0.379 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -2.841 4.702 -0.075 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -3.945 4.259 -0.799 0.00 0.00 +0.041 A ATOM 43 CL LIG 1 -5.109 5.393 -1.364 0.00 0.00 -0.084 Cl ATOM 44 C LIG 1 -4.111 2.903 -1.071 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -3.164 1.981 -0.617 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 13