REMARK Name = BDB022385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.419 0.610 1.006 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.763 0.373 0.683 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -2.394 1.070 -0.363 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -3.808 0.816 -0.755 0.00 0.00 +0.134 A ATOM 5 N LIG 1 -4.383 1.531 -1.669 0.00 0.00 -0.178 NA ATOM 6 C LIG 1 -3.737 2.526 -2.352 0.00 0.00 +0.350 A ATOM 7 N LIG 1 -2.393 2.776 -2.080 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -1.711 3.819 -2.825 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -4.342 3.177 -3.202 0.00 0.00 -0.244 OA ATOM 10 C LIG 1 -1.710 2.055 -1.071 0.00 0.00 +0.057 A ATOM 11 C LIG 1 -0.375 2.312 -0.738 0.00 0.00 +0.028 A ATOM 12 C LIG 1 0.256 1.601 0.289 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.158 -0.085 2.088 0.00 0.00 -0.298 N ATOM 14 H LIG 1 -0.429 -0.832 2.446 0.00 0.00 +0.154 HD BRANCH 13 17 ATOM 15 C LIG 1 3.764 -0.318 1.727 0.00 0.00 +0.220 A ATOM 16 N LIG 1 2.473 -0.068 1.450 0.00 0.00 -0.198 NA ATOM 17 C LIG 1 1.523 -0.368 2.361 0.00 0.00 +0.147 A ATOM 18 C LIG 1 1.862 -0.925 3.585 0.00 0.00 +0.099 A ATOM 19 CL LIG 1 0.705 -1.349 4.784 0.00 0.00 -0.078 Cl ATOM 20 C LIG 1 3.200 -1.145 3.797 0.00 0.00 +0.137 A ATOM 21 N LIG 1 4.155 -0.853 2.895 0.00 0.00 -0.221 NA BRANCH 15 25 ATOM 22 C LIG 1 5.160 -1.386 -1.949 0.00 0.00 +0.009 C ATOM 23 C LIG 1 5.316 0.100 -1.604 0.00 0.00 +0.004 C ATOM 24 C LIG 1 4.319 0.515 -0.509 0.00 0.00 +0.111 C ATOM 25 N LIG 1 4.719 -0.032 0.778 0.00 0.00 -0.299 N ATOM 26 C LIG 1 6.120 -0.029 1.173 0.00 0.00 +0.111 C ATOM 27 C LIG 1 6.950 0.855 0.232 0.00 0.00 +0.004 C ATOM 28 C LIG 1 8.424 0.843 0.628 0.00 0.00 +0.009 C ATOM 29 C LIG 1 6.775 0.423 -1.231 0.00 0.00 +0.009 C ENDBRANCH 15 25 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 4 30 ATOM 30 N LIG 1 -4.507 -0.197 -0.134 0.00 0.00 -0.316 N ATOM 31 H LIG 1 -3.997 -0.919 0.369 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 -5.871 -0.673 -0.443 0.00 0.00 +0.087 C ATOM 33 C LIG 1 -5.970 -1.131 -1.904 0.00 0.00 +0.039 C ATOM 34 C LIG 1 -6.895 0.421 -0.115 0.00 0.00 +0.039 C BRANCH 32 35 ATOM 35 C LIG 1 -6.156 -1.913 0.448 0.00 0.00 +0.152 A ATOM 36 N LIG 1 -7.408 -2.419 0.480 0.00 0.00 -0.238 NA ATOM 37 C LIG 1 -7.601 -3.512 1.240 0.00 0.00 +0.114 A ATOM 38 C LIG 1 -6.604 -4.122 1.961 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -5.362 -3.544 1.865 0.00 0.00 +0.114 A ATOM 40 N LIG 1 -5.104 -2.451 1.121 0.00 0.00 -0.238 NA ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 4 30 TORSDOF 6