REMARK Name = BDB006307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.698 0.073 0.869 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.836 0.877 0.096 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.426 0.453 0.460 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.871 0.703 0.224 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.501 -0.129 1.295 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.531 -0.801 2.090 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.692 -1.544 3.045 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.258 -0.396 1.537 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.013 -0.569 1.874 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.888 -0.211 1.474 0.00 0.00 +0.103 A ATOM 11 C LIG 1 -4.816 0.804 0.806 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.366 1.794 0.229 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.189 0.572 0.914 0.00 0.00 -0.316 N ATOM 14 C LIG 1 -7.110 1.501 0.277 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.711 -0.429 1.706 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -5.916 -1.276 2.369 0.00 0.00 -0.032 A ATOM 17 C LIG 1 -6.438 -2.369 3.253 0.00 0.00 +0.045 C ATOM 18 C LIG 1 -4.480 -1.161 2.223 0.00 0.00 +0.033 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.131 0.215 -1.191 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -2.101 -1.148 -1.543 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.336 -1.552 -2.860 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.609 -0.601 -3.840 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.899 -1.101 -5.460 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.651 0.751 -3.514 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.413 1.156 -2.198 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.797 -0.330 -0.336 0.00 0.00 +0.245 A ATOM 27 C LIG 1 3.087 -0.105 0.814 0.00 0.00 +0.145 A ATOM 28 C LIG 1 3.820 -0.165 1.972 0.00 0.00 +0.147 A ATOM 29 N LIG 1 5.161 -0.317 1.992 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.797 -0.458 0.817 0.00 0.00 +0.220 A ATOM 31 N LIG 1 5.138 -0.483 -0.353 0.00 0.00 -0.178 NA BRANCH 30 32 ATOM 32 N LIG 1 7.189 -0.569 0.810 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.765 -0.970 2.084 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.737 -1.194 -0.382 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.931 -0.917 -2.607 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.104 -0.545 -1.508 0.00 0.00 -0.478 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.175 2.059 -0.780 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.331 1.727 -2.260 0.00 0.00 +0.014 C ATOM 39 C LIG 1 2.324 2.921 -0.261 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6