REMARK Name = BDB035426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.220 -0.142 0.519 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -1.812 -0.130 0.506 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.106 0.802 -0.248 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.744 1.725 -1.004 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.087 1.750 -0.999 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.840 0.844 -0.265 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.300 0.838 -0.275 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.187 0.051 0.446 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.989 -0.829 1.263 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.537 0.482 0.061 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.757 -0.004 0.492 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.920 0.586 -0.023 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.812 1.635 -0.968 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.561 2.119 -1.399 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.426 1.518 -0.862 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.980 1.804 -1.120 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.446 3.235 -2.402 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.758 4.301 -1.911 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.785 2.852 -3.528 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.647 3.722 -2.818 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.278 0.072 0.405 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.603 -1.149 -0.329 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.658 -0.933 -1.323 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.794 -1.838 0.203 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.896 -3.199 -0.549 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.016 -3.832 0.547 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.407 -2.657 1.467 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.064 -1.015 0.217 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.040 -1.231 1.372 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -5.516 -0.904 1.787 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -5.216 -1.350 3.232 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -5.760 -2.706 3.651 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -3.711 -1.267 2.907 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -4.946 -2.200 -1.585 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.320 -3.015 -0.582 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.916 -2.656 0.676 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -3.373 -3.706 1.257 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -3.435 -4.763 0.382 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.000 -4.331 -0.720 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.679 2.728 -1.807 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -2.922 3.322 -2.141 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.909 3.396 -1.534 0.00 0.00 +0.072 C ATOM 43 C LIG 1 -5.181 4.566 -2.509 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -5.698 5.358 -1.289 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -4.797 4.459 -0.416 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 9