REMARK Name = BDB037556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.401 -2.000 -1.854 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.776 -1.519 -0.592 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.040 -0.602 0.138 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -0.815 -0.280 1.284 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.951 -0.992 1.271 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.290 -0.102 -0.305 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.909 -1.117 -1.286 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.895 -1.770 0.172 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.886 -1.652 -2.319 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.230 -1.824 -3.496 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.463 0.673 2.363 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -1.470 1.210 3.152 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -1.156 2.205 4.171 0.00 0.00 +0.182 C ATOM 14 C LIG 1 -2.469 2.966 4.344 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -3.537 1.896 4.112 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -2.910 1.032 3.011 0.00 0.00 +0.141 C ATOM 17 O LIG 1 0.707 1.008 2.551 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -0.731 1.574 5.440 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -0.439 1.085 6.453 0.00 0.00 -0.195 NA ENDBRANCH 13 18 BRANCH 15 20 ATOM 20 O LIG 1 -4.753 2.526 3.727 0.00 0.00 -0.378 OA ATOM 21 C LIG 1 -5.826 1.600 3.589 0.00 0.00 +0.194 C ENDBRANCH 15 20 ENDBRANCH 4 11 BRANCH 6 22 ATOM 22 C LIG 1 1.069 1.306 -0.857 0.00 0.00 -0.037 A ATOM 23 C LIG 1 0.239 1.592 -1.956 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.097 2.902 -2.422 0.00 0.00 +0.038 A ATOM 25 C LIG 1 0.784 3.934 -1.798 0.00 0.00 +0.123 A ATOM 26 F LIG 1 0.643 5.188 -2.247 0.00 0.00 -0.205 F ATOM 27 C LIG 1 1.613 3.683 -0.714 0.00 0.00 +0.038 A ATOM 28 C LIG 1 1.756 2.375 -0.248 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -2.952 -2.770 0.011 0.00 0.00 +0.114 C ATOM 30 C LIG 1 -4.250 -2.148 -0.529 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -5.425 -2.342 0.418 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -5.037 -2.009 1.741 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -4.099 -2.925 2.302 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -3.191 -3.605 1.278 0.00 0.00 +0.055 C ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 3.088 -0.621 -2.000 0.00 0.00 -0.299 N ATOM 36 H LIG 1 2.966 -0.426 -2.987 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 4.265 -0.338 -1.354 0.00 0.00 +0.245 C ATOM 38 O LIG 1 4.408 -0.473 -0.144 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 5.381 0.186 -2.188 0.00 0.00 +0.037 A ATOM 40 C LIG 1 6.345 0.995 -1.571 0.00 0.00 +0.025 A ATOM 41 C LIG 1 7.423 1.515 -2.305 0.00 0.00 +0.056 A ATOM 42 C LIG 1 7.517 1.216 -3.673 0.00 0.00 +0.012 A ATOM 43 C LIG 1 6.568 0.397 -4.288 0.00 0.00 +0.001 A ATOM 44 C LIG 1 5.504 -0.121 -3.549 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 8.439 2.411 -1.639 0.00 0.00 +0.417 C ATOM 46 F LIG 1 9.651 2.400 -2.262 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.042 3.713 -1.618 0.00 0.00 -0.166 F ATOM 48 F LIG 1 8.685 2.071 -0.344 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -1.011 -4.136 -2.944 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -1.282 -2.643 -2.824 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 9