REMARK Name = BDB046219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.617 1.211 1.918 0.00 0.00 +0.081 C ATOM 2 C LIG 1 0.960 2.475 2.473 0.00 0.00 +0.018 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.782 1.300 0.404 0.00 0.00 +0.141 C ATOM 4 O LIG 1 0.994 1.923 -0.314 0.00 0.00 -0.297 OA BRANCH 3 5 ATOM 5 C LIG 1 2.918 0.528 -0.238 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 2.381 -0.582 -1.142 0.00 0.00 +0.154 C BRANCH 6 7 ATOM 7 O LIG 1 1.591 0.004 -2.199 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 1.112 0.787 -1.843 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 3.448 -1.502 -1.828 0.00 0.00 +0.187 C BRANCH 9 11 ATOM 10 C LIG 1 1.813 -2.764 -3.072 0.00 0.00 +0.194 C ATOM 11 O LIG 1 2.874 -2.792 -2.126 0.00 0.00 -0.374 OA ENDBRANCH 9 11 BRANCH 9 12 ATOM 12 C LIG 1 4.772 -1.713 -1.021 0.00 0.00 +0.210 C BRANCH 12 13 ATOM 13 C LIG 1 5.643 -2.893 -1.563 0.00 0.00 +0.026 C ATOM 14 C LIG 1 7.151 -2.709 -1.344 0.00 0.00 +0.011 C ATOM 15 C LIG 1 5.236 -4.232 -0.929 0.00 0.00 +0.011 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 O LIG 1 5.512 -0.468 -1.143 0.00 0.00 -0.458 OA BRANCH 16 17 ATOM 17 C LIG 1 6.125 0.022 -0.026 0.00 0.00 +0.310 C ATOM 18 O LIG 1 6.146 -0.543 1.057 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 C LIG 1 6.759 1.350 -0.361 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 6.796 2.332 0.805 0.00 0.00 +0.148 C BRANCH 20 21 ATOM 21 C LIG 1 7.725 1.940 1.920 0.00 0.00 +0.015 C ATOM 22 C LIG 1 8.962 2.422 2.166 0.00 0.00 +0.032 C ATOM 23 C LIG 1 9.697 3.447 1.352 0.00 0.00 +0.051 C BRANCH 22 24 ATOM 24 C LIG 1 9.655 1.874 3.362 0.00 0.00 +0.332 C ATOM 25 O LIG 1 9.154 1.212 4.252 0.00 0.00 -0.246 OA BRANCH 24 26 ATOM 26 O LIG 1 10.962 2.192 3.385 0.00 0.00 -0.477 OA ATOM 27 H LIG 1 11.289 1.770 4.207 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 20 21 BRANCH 20 28 ATOM 28 O LIG 1 5.482 2.522 1.337 0.00 0.00 -0.387 OA ATOM 29 H LIG 1 5.585 3.055 2.148 0.00 0.00 +0.210 HD ENDBRANCH 20 28 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 9 12 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 0.869 -0.088 2.284 0.00 0.00 +0.124 C BRANCH 30 31 ATOM 31 O LIG 1 0.924 -0.302 3.694 0.00 0.00 -0.391 OA ATOM 32 H LIG 1 1.857 -0.408 3.952 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -0.607 -0.093 1.851 0.00 0.00 +0.032 C BRANCH 33 34 ATOM 34 C LIG 1 -1.247 -1.486 1.959 0.00 0.00 +0.008 C BRANCH 34 35 ATOM 35 C LIG 1 -2.690 -1.577 1.403 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -3.654 -0.752 2.264 0.00 0.00 +0.010 C BRANCH 35 37 ATOM 37 C LIG 1 -2.811 -1.172 -0.091 0.00 0.00 +0.127 C ATOM 38 C LIG 1 -1.928 -1.991 -1.066 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -2.037 -3.509 -0.870 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.279 -1.665 -2.534 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -3.206 -0.466 -2.643 0.00 0.00 +0.065 C ATOM 42 C LIG 1 -4.457 -0.611 -1.742 0.00 0.00 +0.171 C ATOM 43 O LIG 1 -4.873 0.732 -1.459 0.00 0.00 -0.345 OA ATOM 44 C LIG 1 -6.273 0.891 -1.239 0.00 0.00 +0.124 C ATOM 45 C LIG 1 -7.034 0.620 -2.559 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -8.524 0.368 -2.305 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -6.412 -0.545 -3.349 0.00 0.00 +0.011 C ATOM 48 C LIG 1 -5.560 -1.425 -2.448 0.00 0.00 +0.065 C ATOM 49 O LIG 1 -4.173 -1.305 -0.516 0.00 0.00 -0.345 OA BRANCH 44 50 ATOM 50 C LIG 1 -6.502 2.337 -0.761 0.00 0.00 +0.032 C BRANCH 50 51 ATOM 51 C LIG 1 -5.857 2.665 0.595 0.00 0.00 +0.013 C BRANCH 51 52 ATOM 52 C LIG 1 -6.430 1.900 1.803 0.00 0.00 +0.052 C ATOM 53 C LIG 1 -7.923 2.147 2.004 0.00 0.00 +0.015 C BRANCH 52 54 ATOM 54 C LIG 1 -5.677 2.278 3.081 0.00 0.00 +0.133 C ATOM 55 O LIG 1 -4.946 3.266 3.157 0.00 0.00 -0.297 OA ATOM 56 C LIG 1 -5.898 1.407 4.294 0.00 0.00 +0.086 C ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 44 50 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 26