REMARK Name = BDB005389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.224 -0.283 0.734 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.262 -0.044 -0.261 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.935 -0.325 0.320 0.00 0.00 +0.077 A ATOM 4 C LIG 1 2.381 -0.386 -0.008 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.900 -0.947 1.285 0.00 0.00 -0.248 N ATOM 6 C LIG 1 1.884 -1.098 2.267 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.967 -1.499 3.416 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.670 -0.708 1.596 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.649 -0.641 1.879 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.274 -1.284 1.489 0.00 0.00 +0.101 A ATOM 11 C LIG 1 5.178 -1.537 0.450 0.00 0.00 +0.235 A ATOM 12 N LIG 1 6.486 -1.841 0.586 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 6.949 -1.906 1.853 0.00 0.00 +0.134 A ATOM 14 C LIG 1 6.158 -1.689 2.967 0.00 0.00 +0.061 A ATOM 15 CL LIG 1 6.826 -1.785 4.546 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 4.811 -1.379 2.781 0.00 0.00 +0.050 A BRANCH 11 17 ATOM 17 O LIG 1 4.812 -1.589 -0.854 0.00 0.00 -0.491 OA ATOM 18 H LIG 1 5.673 -1.833 -1.244 0.00 0.00 +0.294 HD ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 2.978 0.981 -0.315 0.00 0.00 -0.021 A ATOM 20 C LIG 1 3.597 1.216 -1.555 0.00 0.00 +0.007 A ATOM 21 C LIG 1 4.152 2.462 -1.855 0.00 0.00 +0.020 A ATOM 22 C LIG 1 4.094 3.490 -0.919 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 4.774 5.026 -1.291 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 3.488 3.282 0.317 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.934 2.035 0.618 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 -3.457 -0.869 -0.273 0.00 0.00 +0.230 A ATOM 27 C LIG 1 -2.665 -0.132 0.584 0.00 0.00 +0.097 A ATOM 28 C LIG 1 -3.367 0.756 1.361 0.00 0.00 +0.131 A ATOM 29 N LIG 1 -4.700 0.954 1.268 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 -5.387 0.212 0.384 0.00 0.00 +0.220 A ATOM 31 N LIG 1 -4.790 -0.703 -0.398 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 -6.761 0.421 0.249 0.00 0.00 -0.306 N ATOM 33 C LIG 1 -7.380 1.082 1.388 0.00 0.00 +0.132 C ATOM 34 C LIG 1 -7.485 -0.702 -0.325 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 -3.742 -2.622 -1.809 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -2.832 -1.818 -1.066 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 -0.525 0.442 -1.613 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -0.236 1.936 -1.753 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.171 -0.383 -2.694 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7