REMARK Name = BDB038265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.669 0.415 -0.875 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.689 -0.748 0.020 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.895 -1.913 -0.572 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.438 -1.531 -0.895 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.318 -0.060 -1.349 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.635 0.452 -1.911 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.192 2.740 1.393 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.474 3.904 1.166 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.778 5.378 1.998 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.491 3.827 0.214 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.212 2.705 -0.475 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.933 1.604 -0.196 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.916 1.600 0.723 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.298 2.760 2.282 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.155 3.422 3.038 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.085 1.417 -1.329 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -11.167 1.897 -0.395 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -12.334 1.844 -0.792 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -10.802 2.368 0.875 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -9.428 2.381 1.285 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.437 2.004 0.367 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.071 2.104 0.692 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.653 2.591 1.931 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.640 2.861 2.879 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -9.001 2.771 2.559 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.805 1.490 -0.947 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -11.904 2.852 1.733 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -12.242 1.894 2.877 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -11.793 4.319 2.157 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -10.540 0.935 -2.539 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -9.621 0.323 -3.434 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -12.595 -0.526 -5.664 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -11.738 -0.150 -4.570 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -12.125 0.367 -3.784 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -10.364 -0.213 -4.661 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -9.766 -0.674 -5.633 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 0.507 -1.825 0.291 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.888 -1.531 -0.092 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 2.542 -2.690 -0.745 0.00 0.00 +0.104 C ATOM 40 C LIG 1 3.817 -2.419 0.115 0.00 0.00 +0.085 C ATOM 41 C LIG 1 2.820 -1.663 1.046 0.00 0.00 +0.104 C BRANCH 40 42 ATOM 42 N LIG 1 4.734 -1.495 -0.604 0.00 0.00 -0.294 NA ATOM 43 C LIG 1 5.469 -2.218 -1.671 0.00 0.00 +0.103 C ATOM 44 C LIG 1 6.544 -3.219 -1.179 0.00 0.00 +0.120 C ATOM 45 N LIG 1 7.491 -2.545 -0.279 0.00 0.00 -0.327 N ATOM 46 C LIG 1 6.829 -1.837 0.840 0.00 0.00 +0.120 C ATOM 47 C LIG 1 5.733 -0.886 0.309 0.00 0.00 +0.103 C BRANCH 45 48 ATOM 48 C LIG 1 8.663 -3.206 0.087 0.00 0.00 +0.043 A ATOM 49 C LIG 1 9.848 -2.520 0.364 0.00 0.00 +0.070 A ATOM 50 C LIG 1 10.189 -1.086 0.310 0.00 0.00 +0.256 C ATOM 51 N LIG 1 11.524 -0.979 0.614 0.00 0.00 -0.222 N ATOM 52 C LIG 1 12.062 -2.190 0.934 0.00 0.00 +0.255 C ATOM 53 O LIG 1 13.183 -2.451 1.328 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 9.428 -0.169 0.054 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 11.009 -3.182 0.740 0.00 0.00 +0.051 A ATOM 56 C LIG 1 11.077 -4.555 0.876 0.00 0.00 +0.014 A ATOM 57 C LIG 1 9.918 -5.273 0.602 0.00 0.00 +0.003 A ATOM 58 C LIG 1 8.736 -4.608 0.208 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 12.189 0.304 0.782 0.00 0.00 +0.171 C ATOM 60 C LIG 1 12.242 0.657 2.273 0.00 0.00 +0.240 C ATOM 61 O LIG 1 11.467 0.201 3.112 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 13.184 1.596 2.629 0.00 0.00 -0.255 N ATOM 63 H LIG 1 13.220 1.843 3.609 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 14.166 2.145 1.840 0.00 0.00 +0.219 C ATOM 65 O LIG 1 14.977 2.942 2.302 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 14.146 1.772 0.375 0.00 0.00 +0.098 C ATOM 67 C LIG 1 13.586 0.373 0.172 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12