REMARK Name = BDB004188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.244 0.133 5.479 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.393 1.049 5.045 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -4.542 0.347 4.321 0.00 0.00 +0.104 C BRANCH 3 5 ATOM 4 C LIG 1 -4.270 1.037 1.960 0.00 0.00 +0.215 C ATOM 5 N LIG 1 -4.264 0.052 2.931 0.00 0.00 -0.315 N ATOM 6 H LIG 1 -4.032 -0.898 2.674 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -4.498 2.213 2.212 0.00 0.00 -0.276 OA BRANCH 4 8 ATOM 8 C LIG 1 -3.984 0.487 0.577 0.00 0.00 +0.130 C BRANCH 8 16 ATOM 9 C LIG 1 -8.186 -2.810 -2.551 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -7.246 -1.657 -2.398 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -7.421 -0.492 -1.664 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -8.639 -0.221 -0.829 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.283 0.409 -1.810 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -6.197 1.781 -1.298 0.00 0.00 +0.076 C ATOM 15 N LIG 1 -5.154 2.266 -0.735 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 -3.895 1.571 -0.499 0.00 0.00 +0.183 C ATOM 17 C LIG 1 -3.296 1.063 -1.771 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -3.951 0.233 -2.668 0.00 0.00 -0.275 N ATOM 19 C LIG 1 -2.980 -0.049 -3.625 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -3.169 -0.819 -4.878 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -1.851 0.547 -3.300 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -2.047 1.240 -2.145 0.00 0.00 -0.132 NA ATOM 23 C LIG 1 -5.270 -0.215 -2.518 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -5.726 -1.708 -3.162 0.00 0.00 -0.075 S BRANCH 14 25 ATOM 25 C LIG 1 -7.372 2.690 -1.462 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -8.176 2.648 -2.609 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.257 3.526 -2.736 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -9.524 4.450 -1.725 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -10.858 5.525 -1.885 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -8.717 4.512 -0.591 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -7.637 3.636 -0.461 0.00 0.00 +0.011 A ENDBRANCH 14 25 ENDBRANCH 8 16 ENDBRANCH 4 8 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -1.433 -0.458 4.325 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 -0.153 -1.123 4.841 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 0.632 -1.788 3.708 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 1.907 -2.491 4.192 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 2.981 -1.554 4.747 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 3.467 -0.623 3.749 0.00 0.00 -0.314 N ATOM 38 H LIG 1 2.888 0.177 3.529 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 4.489 -0.967 2.879 0.00 0.00 +0.231 C ATOM 40 O LIG 1 5.125 -2.012 2.977 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 4.757 0.104 1.815 0.00 0.00 +0.209 C BRANCH 41 42 ATOM 42 N LIG 1 5.780 -0.301 0.883 0.00 0.00 -0.260 N ATOM 43 C LIG 1 7.156 -0.144 1.074 0.00 0.00 +0.043 A ATOM 44 C LIG 1 7.849 -0.689 -0.012 0.00 0.00 +0.006 A ATOM 45 C LIG 1 9.235 -0.644 -0.071 0.00 0.00 +0.008 A ATOM 46 C LIG 1 9.919 -0.035 0.982 0.00 0.00 +0.000 A ATOM 47 C LIG 1 9.218 0.508 2.073 0.00 0.00 +0.002 A ATOM 48 C LIG 1 6.865 -1.321 -0.989 0.00 0.00 +0.139 C ATOM 49 C LIG 1 7.087 -2.842 -0.922 0.00 0.00 +0.047 C ATOM 50 C LIG 1 7.822 0.454 2.127 0.00 0.00 +0.024 A ATOM 51 C LIG 1 5.495 -0.978 -0.309 0.00 0.00 +0.248 C ATOM 52 O LIG 1 4.377 -1.204 -0.750 0.00 0.00 -0.273 OA BRANCH 48 53 ATOM 53 N LIG 1 6.937 -0.701 -2.344 0.00 0.00 -0.267 N ATOM 54 C LIG 1 6.484 -1.397 -3.462 0.00 0.00 +0.310 C ATOM 55 O LIG 1 6.095 -2.559 -3.470 0.00 0.00 -0.252 OA ATOM 56 N LIG 1 6.508 -0.709 -4.651 0.00 0.00 -0.240 N ATOM 57 H LIG 1 6.005 -1.213 -5.370 0.00 0.00 +0.159 HD ATOM 58 C LIG 1 7.641 -0.160 -5.196 0.00 0.00 +0.220 C ATOM 59 O LIG 1 7.793 -0.146 -6.417 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 8.724 0.324 -4.260 0.00 0.00 +0.098 C ATOM 61 C LIG 1 8.222 1.258 -3.166 0.00 0.00 +0.028 C ATOM 62 C LIG 1 6.976 0.763 -2.438 0.00 0.00 +0.111 C ENDBRANCH 48 53 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 15