REMARK Name = BDB005493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.433 -0.211 0.893 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.514 -0.213 -0.163 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.701 -0.383 0.424 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.126 -0.466 0.041 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.733 -0.692 1.399 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.752 -0.670 2.437 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.901 -0.800 3.642 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.495 -0.480 1.758 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.814 -0.349 2.066 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.104 -0.893 1.600 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -5.004 -1.311 0.433 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.528 -1.632 -0.656 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.380 -1.346 0.678 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.279 -1.720 -0.404 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.909 -1.170 1.942 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.123 -0.895 2.985 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.782 -0.684 4.561 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.703 -0.740 2.798 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.611 0.819 -0.620 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -3.077 0.788 -1.945 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.510 1.955 -2.580 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.480 3.167 -1.895 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.011 4.604 -2.678 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.022 3.222 -0.582 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.590 2.055 0.053 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.763 -1.040 0.486 0.00 0.00 +0.230 A ATOM 27 C LIG 1 2.870 -0.033 0.776 0.00 0.00 +0.097 A ATOM 28 C LIG 1 3.462 1.179 1.033 0.00 0.00 +0.131 A ATOM 29 N LIG 1 4.790 1.406 0.939 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.584 0.372 0.611 0.00 0.00 +0.220 A ATOM 31 N LIG 1 5.096 -0.856 0.375 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.960 0.577 0.532 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.680 -0.408 -0.257 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.363 1.966 0.384 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.246 -3.318 0.201 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.248 -2.303 0.243 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.727 0.004 -1.589 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.178 1.429 -1.903 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.623 -1.037 -2.257 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6