REMARK Name = BDB039564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.358 -2.414 1.562 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 1.175 -3.265 1.298 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.081 -2.888 2.096 0.00 0.00 +0.274 C ATOM 4 F LIG 1 -1.091 -3.750 1.822 0.00 0.00 -0.203 F ATOM 5 F LIG 1 0.191 -3.053 3.424 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.501 -1.438 1.840 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -1.521 -1.193 0.761 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.587 -1.671 -0.551 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.622 -1.228 -1.383 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -3.535 -0.316 -0.864 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -4.693 0.306 -1.515 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -5.072 0.048 -2.640 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -5.237 1.197 -0.600 0.00 0.00 -0.281 N ATOM 14 C LIG 1 -4.598 1.093 0.708 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -3.475 0.162 0.440 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -2.470 -0.292 1.246 0.00 0.00 +0.130 A ATOM 17 O LIG 1 -2.272 0.076 2.547 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -1.362 -0.945 3.026 0.00 0.00 +0.246 C ATOM 19 C LIG 1 0.721 -0.516 1.601 0.00 0.00 +0.036 C ATOM 20 C LIG 1 2.018 -1.111 2.150 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -6.529 1.854 -0.761 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -7.687 0.867 -0.545 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -7.621 -0.103 0.210 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -8.875 1.187 -1.161 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -9.644 0.553 -0.991 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -9.166 2.301 -1.906 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -10.309 2.519 -2.299 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -8.037 3.279 -2.134 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -6.687 2.580 -2.097 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 3.221 -2.329 0.374 0.00 0.00 +0.119 C BRANCH 30 33 ATOM 31 C LIG 1 6.428 -0.237 0.237 0.00 0.00 -0.015 A ATOM 32 C LIG 1 5.135 -0.716 -0.025 0.00 0.00 +0.013 A ATOM 33 C LIG 1 4.614 -1.818 0.674 0.00 0.00 -0.033 A ATOM 34 C LIG 1 5.413 -2.449 1.638 0.00 0.00 +0.005 A ATOM 35 C LIG 1 6.698 -1.981 1.907 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.202 -0.880 1.212 0.00 0.00 +0.008 A BRANCH 31 41 ATOM 37 C LIG 1 7.402 3.117 -3.296 0.00 0.00 +0.172 C ATOM 38 N LIG 1 7.382 2.381 -2.055 0.00 0.00 -0.274 N ATOM 39 N LIG 1 8.148 2.793 -1.030 0.00 0.00 -0.179 NA ATOM 40 C LIG 1 7.895 1.896 -0.073 0.00 0.00 +0.142 A ATOM 41 C LIG 1 6.963 0.911 -0.476 0.00 0.00 +0.020 A ATOM 42 C LIG 1 6.653 1.261 -1.774 0.00 0.00 +0.116 A ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 4