REMARK Name = BDB003221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.241 0.951 0.338 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.971 1.604 0.356 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.214 2.197 1.147 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.482 0.041 -0.455 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.277 1.480 1.352 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.382 0.526 1.428 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -2.818 0.328 0.534 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -2.369 -0.498 2.349 0.00 0.00 +0.220 C ATOM 9 O LIG 1 -1.562 -0.532 3.274 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.442 -1.579 2.136 0.00 0.00 +0.048 C ATOM 11 C LIG 1 -3.389 -2.610 3.294 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -4.454 -3.702 3.104 0.00 0.00 -0.009 C ATOM 13 C LIG 1 -5.845 -3.050 3.072 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -5.926 -2.042 1.914 0.00 0.00 -0.009 C ATOM 15 C LIG 1 -5.663 -2.773 0.586 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -4.271 -3.427 0.608 0.00 0.00 -0.009 C ATOM 17 C LIG 1 -4.200 -4.427 1.773 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -4.858 -0.953 2.111 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -3.204 -2.336 0.807 0.00 0.00 +0.019 C ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -1.756 2.899 0.998 0.00 0.00 +0.067 C BRANCH 20 24 ATOM 21 C LIG 1 -4.043 3.135 -2.671 0.00 0.00 +0.121 A ATOM 22 C LIG 1 -4.683 2.926 -1.448 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -3.949 2.859 -0.262 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -2.556 3.001 -0.282 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -1.919 3.218 -1.510 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -2.657 3.283 -2.697 0.00 0.00 +0.046 A BRANCH 21 27 ATOM 27 O LIG 1 -4.879 3.176 -3.753 0.00 0.00 -0.492 OA BRANCH 27 29 ATOM 28 C LIG 1 -5.378 3.384 -6.073 0.00 0.00 +0.048 C ATOM 29 C LIG 1 -4.276 3.381 -5.029 0.00 0.00 +0.225 C ENDBRANCH 27 29 ENDBRANCH 21 27 ENDBRANCH 20 24 ENDBRANCH 5 20 ENDBRANCH 1 5 BRANCH 2 30 ATOM 30 C LIG 1 2.096 1.144 -0.462 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 C LIG 1 3.375 1.719 0.185 0.00 0.00 +0.234 C ATOM 32 N LIG 1 4.555 1.205 -0.294 0.00 0.00 -0.310 N ATOM 33 H LIG 1 4.525 0.406 -0.916 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 3.320 2.579 1.065 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 5.837 1.541 0.280 0.00 0.00 +0.139 C BRANCH 35 36 ATOM 36 C LIG 1 6.334 0.415 1.147 0.00 0.00 -0.030 A ATOM 37 C LIG 1 7.152 -0.591 0.615 0.00 0.00 +0.005 A ATOM 38 C LIG 1 7.588 -1.648 1.418 0.00 0.00 +0.005 A ATOM 39 C LIG 1 7.207 -1.726 2.764 0.00 0.00 -0.034 A ATOM 40 C LIG 1 6.387 -0.721 3.293 0.00 0.00 +0.005 A ATOM 41 C LIG 1 5.949 0.336 2.492 0.00 0.00 +0.005 A BRANCH 39 42 ATOM 42 C LIG 1 7.681 -2.859 3.636 0.00 0.00 +0.113 C BRANCH 42 43 ATOM 43 N LIG 1 8.717 -2.417 4.560 0.00 0.00 -0.326 NA ATOM 44 H LIG 1 9.481 -2.004 4.027 0.00 0.00 +0.119 HD ATOM 45 H LIG 1 9.101 -3.225 5.044 0.00 0.00 +0.119 HD ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 46 ATOM 46 C LIG 1 1.946 1.604 -1.923 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 2.792 0.817 -2.897 0.00 0.00 -0.045 A ATOM 48 C LIG 1 3.881 1.415 -3.545 0.00 0.00 +0.004 A ATOM 49 C LIG 1 4.676 0.673 -4.420 0.00 0.00 +0.000 A ATOM 50 C LIG 1 4.384 -0.668 -4.662 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.295 -1.268 -4.033 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.501 -0.529 -3.156 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 30 46 ENDBRANCH 2 30 TORSDOF 15