REMARK Name = BDB037736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.024 -1.994 -0.565 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.959 -1.047 -0.099 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.610 0.242 0.274 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.813 0.929 0.559 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.857 0.103 0.401 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.803 0.732 0.309 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.688 -0.515 0.555 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.326 -1.108 0.089 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.339 -1.614 -0.474 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.235 -2.149 -1.138 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.953 2.324 1.022 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.054 3.081 0.604 0.00 0.00 -0.276 N ATOM 13 C LIG 1 -3.114 4.476 1.081 0.00 0.00 +0.205 C ATOM 14 C LIG 1 -4.567 4.988 1.086 0.00 0.00 +0.197 C ATOM 15 O LIG 1 -5.240 4.759 -0.164 0.00 0.00 -0.375 OA ATOM 16 C LIG 1 -5.253 3.363 -0.492 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -3.828 2.819 -0.618 0.00 0.00 +0.137 C ATOM 18 O LIG 1 -1.116 2.813 1.781 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -2.257 5.376 0.270 0.00 0.00 +0.087 C ATOM 20 N LIG 1 -1.592 6.074 -0.378 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.280 -2.210 0.187 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.001 -2.503 -1.133 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.988 -3.646 -0.954 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.344 -4.777 -0.370 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.883 -4.512 0.954 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.789 -3.457 0.922 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.129 -0.264 0.509 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.606 -0.579 -0.328 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.785 0.393 1.519 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.210 0.845 2.502 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.255 0.568 1.358 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.041 -0.336 0.630 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.429 -0.138 0.509 0.00 0.00 +0.056 A ATOM 34 C LIG 1 8.013 0.983 1.121 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.234 1.875 1.858 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.861 1.665 1.981 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.266 -1.107 -0.290 0.00 0.00 +0.417 C ATOM 38 F LIG 1 7.900 -2.404 -0.096 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.594 -1.047 0.005 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.168 -0.886 -1.630 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.288 1.541 -0.888 0.00 0.00 -0.001 C ATOM 42 C LIG 1 1.032 1.133 -2.321 0.00 0.00 +0.004 C ATOM 43 C LIG 1 0.381 2.371 -1.769 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 0.291 -4.429 -1.066 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.310 -3.090 -1.487 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8