REMARK Name = BDB020791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.628 1.019 -1.353 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.980 -0.302 -0.818 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -0.865 -0.973 -0.346 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.774 -2.075 0.158 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.299 -0.107 -0.565 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.630 -0.353 -0.257 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.587 0.632 -0.553 0.00 0.00 -0.010 A ATOM 8 C LIG 1 2.127 1.826 -1.180 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.779 2.035 -1.479 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.398 3.170 -2.076 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.138 1.062 -1.167 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.306 2.152 -0.559 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.279 2.170 0.852 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.888 3.200 1.574 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.523 4.236 0.897 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.278 5.502 1.784 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.551 4.253 -0.494 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.945 3.221 -1.216 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.313 0.309 -3.663 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.057 1.066 -2.719 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 4.091 0.480 -0.256 0.00 0.00 +0.122 C ATOM 22 C LIG 1 4.528 1.583 0.727 0.00 0.00 +0.050 C BRANCH 21 23 ATOM 23 C LIG 1 4.592 -0.941 0.212 0.00 0.00 +0.148 C ATOM 24 C LIG 1 6.111 -1.129 0.025 0.00 0.00 +0.072 C ATOM 25 C LIG 1 6.572 -2.337 0.822 0.00 0.00 +0.163 C ATOM 26 O LIG 1 6.400 -2.157 2.227 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 5.328 -1.300 2.607 0.00 0.00 +0.163 C ATOM 28 C LIG 1 4.161 -1.346 1.634 0.00 0.00 +0.072 C ATOM 29 F LIG 1 4.021 -1.859 -0.651 0.00 0.00 -0.238 F ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 O LIG 1 4.745 0.772 -1.510 0.00 0.00 -0.381 OA ATOM 31 H LIG 1 4.452 0.083 -2.135 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 7 21 BRANCH 2 32 ATOM 32 C LIG 1 -3.367 -0.795 -0.845 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -4.004 -0.884 0.540 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -5.014 0.033 0.894 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -5.611 0.001 2.157 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -5.210 -0.954 3.085 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -5.939 -0.994 4.642 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -4.220 -1.873 2.758 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.621 -1.837 1.494 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.644 -1.984 -1.774 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -2.900 -3.250 -1.486 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -3.239 -4.133 -0.717 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -1.770 -3.365 -2.213 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -1.333 -4.151 -1.820 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 10