REMARK Name = BDB005490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.292 0.535 0.076 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.204 -0.310 -0.205 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.104 0.488 -0.146 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.362 0.432 -0.358 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.697 1.893 -0.201 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -0.556 2.669 0.155 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.476 3.865 0.386 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.542 1.737 0.155 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.878 1.770 0.347 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.986 2.412 -0.384 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.037 1.622 -1.169 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.738 0.593 -1.774 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.334 2.142 -1.192 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.372 1.423 -1.916 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -5.641 3.382 -0.664 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -4.711 4.119 -0.051 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -5.092 5.665 0.600 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.372 3.611 0.100 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.078 -0.423 0.680 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -1.975 -0.158 2.058 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -2.647 -0.953 2.985 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -2.519 -0.666 4.288 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.435 -2.023 2.573 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.550 -2.299 1.208 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -2.877 -1.506 0.272 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -4.120 -2.830 3.534 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -4.688 -3.508 4.286 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 31 ATOM 28 C LIG 1 6.319 -0.520 0.274 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.711 -0.706 -0.903 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 4.413 -0.347 -0.963 0.00 0.00 +0.231 A ATOM 31 C LIG 1 3.696 0.145 0.114 0.00 0.00 +0.097 A ATOM 32 C LIG 1 4.439 0.314 1.263 0.00 0.00 +0.133 A ATOM 33 N LIG 1 5.741 -0.024 1.379 0.00 0.00 -0.202 NA BRANCH 28 35 ATOM 34 C LIG 1 8.282 -0.604 1.534 0.00 0.00 +0.280 C ATOM 35 O LIG 1 7.642 -0.903 0.301 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 3.740 -0.498 -2.165 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 4.596 -0.839 -3.253 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 1.271 -1.746 -0.461 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.505 -2.168 -1.714 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.868 -2.568 0.762 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7