REMARK Name = BDB017507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.284 1.193 1.686 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.519 1.598 1.194 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -2.373 1.075 0.202 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -3.546 1.838 0.130 0.00 0.00 -0.010 A ATOM 5 C LIG 1 -4.593 1.467 -0.711 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.455 0.328 -1.504 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.278 -0.436 -1.460 0.00 0.00 -0.041 A ATOM 8 C LIG 1 -3.474 3.051 1.039 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -4.695 3.192 1.954 0.00 0.00 +0.027 C ATOM 10 C LIG 1 -2.229 -0.040 -0.608 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -2.220 2.701 1.873 0.00 0.00 +0.134 C ATOM 12 O LIG 1 0.180 1.732 2.698 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -3.229 4.346 0.236 0.00 0.00 +0.225 C ATOM 14 N LIG 1 -4.299 4.803 -0.500 0.00 0.00 -0.304 N ATOM 15 H LIG 1 -5.134 4.239 -0.607 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.162 4.956 0.234 0.00 0.00 -0.275 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.176 5.967 -1.363 0.00 0.00 +0.224 C BRANCH 17 18 ATOM 18 C LIG 1 -5.479 6.184 -2.106 0.00 0.00 +0.322 C ATOM 19 O LIG 1 -6.449 5.438 -2.085 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.487 7.310 -2.844 0.00 0.00 -0.480 OA ATOM 21 H LIG 1 -6.371 7.326 -3.267 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 13 BRANCH 1 22 ATOM 22 C LIG 1 0.467 0.073 0.949 0.00 0.00 +0.181 C BRANCH 22 29 ATOM 23 C LIG 1 1.427 -3.097 3.855 0.00 0.00 +0.025 C ATOM 24 C LIG 1 2.121 -2.382 2.697 0.00 0.00 +0.065 C ATOM 25 N LIG 1 1.700 -2.995 1.427 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 0.700 -2.835 1.314 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 2.412 -2.351 0.305 0.00 0.00 +0.101 C ATOM 28 C LIG 1 2.698 -0.821 0.446 0.00 0.00 +0.085 C ATOM 29 N LIG 1 1.847 -0.134 1.454 0.00 0.00 -0.287 NA ATOM 30 C LIG 1 1.851 -0.848 2.753 0.00 0.00 +0.103 C BRANCH 28 31 ATOM 31 C LIG 1 4.203 -0.528 0.744 0.00 0.00 +0.105 C BRANCH 31 32 ATOM 32 N LIG 1 5.096 -0.950 -0.364 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 5.587 0.197 -1.183 0.00 0.00 +0.079 C ATOM 34 C LIG 1 4.459 0.954 -1.889 0.00 0.00 +0.026 C ATOM 35 C LIG 1 6.593 -0.294 -2.256 0.00 0.00 +0.178 C ATOM 36 O LIG 1 7.705 -0.980 -1.668 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 7.240 -2.107 -0.919 0.00 0.00 +0.175 C ATOM 38 C LIG 1 6.272 -1.667 0.186 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 29 ENDBRANCH 1 22 BRANCH 7 39 ATOM 39 C LIG 1 -3.131 -1.669 -2.330 0.00 0.00 +0.070 C BRANCH 39 40 ATOM 40 C LIG 1 -2.759 -2.919 -1.560 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -1.461 -3.450 -1.642 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -1.113 -4.580 -0.898 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -2.062 -5.181 -0.080 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -1.728 -6.266 0.631 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -3.352 -4.673 0.013 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -3.701 -3.541 -0.725 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 10