REMARK Name = BDB023826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.197 -0.430 1.183 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.801 -1.363 0.383 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.016 -0.848 -0.030 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.868 -1.667 -0.871 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.303 -2.907 -1.111 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.887 -3.922 -1.943 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.130 -5.179 -1.551 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.746 -4.674 -1.152 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.043 -3.292 -0.649 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.955 -1.308 -1.312 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.145 0.451 0.525 0.00 0.00 +0.018 A ATOM 12 N LIG 1 -2.250 -2.569 0.081 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.998 0.682 1.266 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.217 1.422 0.397 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.925 1.912 1.511 0.00 0.00 +0.173 A ATOM 16 C LIG 1 -6.955 2.863 1.362 0.00 0.00 +0.205 A ATOM 17 C LIG 1 -7.280 3.318 0.075 0.00 0.00 +0.175 A ATOM 18 C LIG 1 -6.605 2.798 -1.044 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.570 1.869 -0.879 0.00 0.00 +0.029 A BRANCH 18 20 ATOM 20 C LIG 1 -6.924 3.210 -2.434 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.076 3.268 -3.312 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.236 3.513 -2.696 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.444 3.606 -3.685 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.961 3.071 -2.138 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 15 25 ATOM 25 O LIG 1 -5.572 1.491 2.776 0.00 0.00 -0.491 OA ATOM 26 C LIG 1 -6.419 0.419 3.190 0.00 0.00 +0.277 C ENDBRANCH 15 25 BRANCH 16 27 ATOM 27 O LIG 1 -7.516 3.312 2.534 0.00 0.00 -0.488 OA ATOM 28 C LIG 1 -8.892 3.664 2.494 0.00 0.00 +0.277 C ENDBRANCH 16 27 BRANCH 17 29 ATOM 29 O LIG 1 -8.223 4.307 -0.070 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -8.150 4.687 -0.968 0.00 0.00 +0.292 HD ENDBRANCH 17 29 ENDBRANCH 11 14 BRANCH 1 31 ATOM 31 C LIG 1 -0.936 -0.617 1.880 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 0.411 -1.003 -0.115 0.00 0.00 -0.283 N ATOM 33 H LIG 1 -0.386 -1.588 -0.382 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 0.267 -0.247 1.035 0.00 0.00 +0.237 C ATOM 35 O LIG 1 1.036 0.636 1.405 0.00 0.00 -0.274 OA BRANCH 32 42 ATOM 36 C LIG 1 3.737 -0.317 -1.697 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.580 -0.919 -2.897 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 2.397 -1.507 -3.172 0.00 0.00 +0.235 A ATOM 39 F LIG 1 2.287 -2.087 -4.379 0.00 0.00 -0.182 F ATOM 40 C LIG 1 1.325 -1.554 -2.298 0.00 0.00 +0.116 A ATOM 41 CL LIG 1 -0.143 -2.328 -2.765 0.00 0.00 -0.077 Cl ATOM 42 C LIG 1 1.476 -0.947 -1.054 0.00 0.00 +0.060 A ATOM 43 C LIG 1 2.700 -0.333 -0.766 0.00 0.00 +0.068 A BRANCH 36 48 ATOM 44 N LIG 1 6.221 -0.562 0.939 0.00 0.00 -0.297 NA ATOM 45 C LIG 1 5.519 0.739 0.950 0.00 0.00 +0.106 C ATOM 46 C LIG 1 5.247 1.318 -0.469 0.00 0.00 +0.086 C ATOM 47 C LIG 1 4.259 2.480 -0.489 0.00 0.00 +0.029 C ATOM 48 N LIG 1 4.974 0.257 -1.460 0.00 0.00 -0.310 N ATOM 49 C LIG 1 6.066 -0.748 -1.561 0.00 0.00 +0.122 C ATOM 50 C LIG 1 6.983 -0.757 -0.304 0.00 0.00 +0.103 C BRANCH 44 51 ATOM 51 C LIG 1 6.979 -0.848 2.163 0.00 0.00 +0.112 C BRANCH 51 52 ATOM 52 C LIG 1 8.280 -0.056 2.408 0.00 0.00 +0.175 C BRANCH 52 53 ATOM 53 O LIG 1 9.328 -0.540 1.566 0.00 0.00 -0.379 OA BRANCH 53 55 ATOM 54 C LIG 1 11.600 -0.393 0.844 0.00 0.00 +0.034 C ATOM 55 C LIG 1 10.559 0.139 1.810 0.00 0.00 +0.156 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 44 51 ENDBRANCH 36 48 ENDBRANCH 32 42 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 13