REMARK Name = BDB016814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.405 0.604 0.218 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -1.955 -0.570 -0.395 0.00 0.00 -0.317 N ATOM 3 C LIG 1 -0.599 -0.475 -0.397 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.560 -1.162 -0.850 0.00 0.00 +0.270 C ATOM 5 N LIG 1 1.659 -0.336 -0.453 0.00 0.00 -0.252 N ATOM 6 C LIG 1 1.181 0.869 0.319 0.00 0.00 +0.163 C ATOM 7 O LIG 1 0.555 -2.218 -1.458 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.282 0.667 0.255 0.00 0.00 +0.097 A ATOM 9 N LIG 1 -1.381 1.349 0.640 0.00 0.00 -0.229 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.007 -0.536 -0.762 0.00 0.00 +0.054 A ATOM 11 C LIG 1 3.968 0.342 -0.406 0.00 0.00 +0.112 A ATOM 12 N LIG 1 5.309 0.156 -0.704 0.00 0.00 -0.316 N ATOM 13 C LIG 1 6.261 1.163 -0.261 0.00 0.00 +0.152 C ATOM 14 C LIG 1 5.775 -0.957 -1.397 0.00 0.00 +0.254 A ATOM 15 O LIG 1 6.955 -1.155 -1.677 0.00 0.00 -0.267 OA ATOM 16 C LIG 1 4.731 -1.945 -1.804 0.00 0.00 +0.016 A ATOM 17 C LIG 1 5.202 -3.152 -2.551 0.00 0.00 +0.049 C ATOM 18 C LIG 1 3.444 -1.717 -1.490 0.00 0.00 +0.033 A ENDBRANCH 5 10 BRANCH 6 19 ATOM 19 C LIG 1 1.525 0.885 1.798 0.00 0.00 -0.021 A ATOM 20 C LIG 1 1.514 2.114 2.486 0.00 0.00 +0.007 A ATOM 21 C LIG 1 1.825 2.178 3.846 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.148 1.014 4.538 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 2.532 1.092 6.213 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.157 -0.214 3.881 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.844 -0.279 2.521 0.00 0.00 +0.007 A ENDBRANCH 6 19 BRANCH 1 27 ATOM 26 C LIG 1 -4.593 1.531 -0.583 0.00 0.00 +0.225 A ATOM 27 C LIG 1 -3.799 0.982 0.425 0.00 0.00 +0.079 A ATOM 28 C LIG 1 -4.365 0.859 1.698 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -5.689 1.234 1.907 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -6.404 1.733 0.832 0.00 0.00 +0.114 A ATOM 31 N LIG 1 -5.890 1.888 -0.406 0.00 0.00 -0.221 NA BRANCH 26 33 ATOM 32 C LIG 1 -4.870 2.376 -2.754 0.00 0.00 +0.279 C ATOM 33 O LIG 1 -4.019 1.708 -1.829 0.00 0.00 -0.479 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -2.697 -1.719 -0.900 0.00 0.00 +0.083 C ATOM 35 C LIG 1 -3.328 -1.468 -2.267 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -3.707 -2.294 0.094 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5