REMARK Name = BDB040171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.710 0.720 0.973 0.00 0.00 +0.121 A ATOM 2 N LIG 1 1.544 0.094 0.746 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.448 0.830 0.455 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.503 2.218 0.370 0.00 0.00 +0.048 A ATOM 5 C LIG 1 1.704 2.911 0.596 0.00 0.00 -0.034 A ATOM 6 C LIG 1 2.816 2.106 0.892 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.747 0.116 0.242 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -2.014 0.626 -0.008 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -2.406 1.773 -0.119 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.911 -0.532 -0.131 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.274 -0.550 -0.362 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -4.910 -1.798 -0.450 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -4.151 -2.983 -0.284 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -2.764 -2.947 -0.043 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -2.161 -1.694 0.032 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.731 -1.336 0.288 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -1.956 -4.206 0.128 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -0.963 -4.310 -0.797 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.343 -4.265 1.342 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.690 -5.348 0.022 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.405 -1.869 -0.676 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -7.111 -1.765 0.600 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -6.826 -2.535 1.203 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -8.567 -1.649 0.431 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -8.926 -0.210 -0.037 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -9.983 -0.175 1.087 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -9.146 -1.245 1.821 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -9.237 -2.834 -0.237 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 1.823 4.539 0.488 0.00 0.00 +0.003 C ATOM 30 C LIG 1 0.550 5.366 0.936 0.00 0.00 +0.012 C ATOM 31 C LIG 1 1.136 5.379 2.361 0.00 0.00 +0.002 C ATOM 32 C LIG 1 2.530 5.224 1.725 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 2.415 4.858 -0.902 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 2.395 6.290 -1.316 0.00 0.00 +0.134 A ATOM 35 N LIG 1 1.699 6.795 -2.385 0.00 0.00 -0.320 N ATOM 36 C LIG 1 0.886 6.074 -3.329 0.00 0.00 +0.151 C ATOM 37 C LIG 1 1.958 8.130 -2.414 0.00 0.00 +0.224 A ATOM 38 N LIG 1 2.759 8.441 -1.421 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 3.045 7.282 -0.740 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 3.879 -0.007 1.262 0.00 0.00 -0.326 N ATOM 41 H LIG 1 4.294 0.405 2.094 0.00 0.00 +0.148 HD BRANCH 40 45 ATOM 42 N LIG 1 5.637 -3.462 0.135 0.00 0.00 -0.300 NA ATOM 43 C LIG 1 4.180 -3.506 -0.051 0.00 0.00 +0.086 C ATOM 44 C LIG 1 3.563 -2.112 -0.007 0.00 0.00 +0.037 C ATOM 45 C LIG 1 3.739 -1.470 1.378 0.00 0.00 +0.074 C ATOM 46 C LIG 1 4.979 -2.038 2.096 0.00 0.00 +0.037 C ATOM 47 C LIG 1 6.069 -2.448 1.107 0.00 0.00 +0.086 C BRANCH 42 48 ATOM 48 C LIG 1 6.175 -4.809 0.413 0.00 0.00 +0.112 C BRANCH 48 49 ATOM 49 C LIG 1 7.681 -4.957 0.105 0.00 0.00 +0.174 C BRANCH 49 51 ATOM 50 C LIG 1 7.680 -4.289 -2.184 0.00 0.00 +0.194 C ATOM 51 O LIG 1 7.955 -5.327 -1.250 0.00 0.00 -0.382 OA ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 42 48 ENDBRANCH 40 45 ENDBRANCH 1 40 TORSDOF 13