REMARK Name = BDB037611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.437 1.929 -1.193 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.429 1.121 -0.438 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.207 -0.220 -0.185 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.306 -0.680 0.579 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.158 0.330 0.805 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.994 -0.949 -0.668 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.127 0.058 -0.911 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.637 1.405 0.173 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.640 1.336 -1.646 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.326 1.843 -2.540 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.521 -1.783 -1.855 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.463 -3.184 -1.713 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.028 -3.998 -2.761 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.352 -3.419 -3.962 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.774 -4.197 -4.967 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.303 -2.043 -4.135 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.131 -1.226 -3.087 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.355 2.675 0.299 0.00 0.00 +0.114 C ATOM 19 C LIG 1 -3.878 2.534 0.503 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -4.265 2.292 1.957 0.00 0.00 +0.162 C ATOM 21 O LIG 1 -3.661 3.268 2.802 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 -2.239 3.184 2.772 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -1.733 3.559 1.388 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 3.277 -0.544 -1.608 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.216 -0.524 -2.622 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.589 -0.484 -1.208 0.00 0.00 +0.245 C ATOM 27 O LIG 1 5.499 -0.528 -2.029 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.912 -0.386 0.231 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.845 0.571 0.646 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.180 0.689 2.004 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.584 -0.187 2.928 0.00 0.00 +0.012 A ATOM 32 C LIG 1 4.672 -1.158 2.507 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.340 -1.264 1.157 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.194 1.711 2.454 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.022 2.096 3.750 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.472 1.250 2.367 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.154 2.858 1.721 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 -1.488 -2.037 1.135 0.00 0.00 +0.268 C ATOM 39 N LIG 1 -2.778 -2.589 1.175 0.00 0.00 -0.280 N ATOM 40 O LIG 1 -0.511 -2.674 1.538 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.957 -1.951 0.644 0.00 0.00 +0.078 C ATOM 42 C LIG 1 -4.098 -1.684 -0.836 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -4.972 -2.705 -0.182 0.00 0.00 +0.024 C ENDBRANCH 39 41 BRANCH 39 44 ATOM 44 C LIG 1 -2.961 -3.786 1.993 0.00 0.00 +0.227 C BRANCH 44 45 ATOM 45 C LIG 1 -3.167 -3.459 3.415 0.00 0.00 +0.082 C ATOM 46 N LIG 1 -3.345 -3.209 4.535 0.00 0.00 -0.195 NA ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 4 38 BRANCH 1 48 ATOM 47 C LIG 1 -0.697 3.136 -3.034 0.00 0.00 +0.025 C ATOM 48 C LIG 1 0.127 3.240 -1.758 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 10