REMARK Name = BDB003416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.469 0.959 -2.303 0.00 0.00 +0.113 C ENDROOT BRANCH 1 5 ATOM 2 N LIG 1 3.211 0.274 0.127 0.00 0.00 -0.255 N ATOM 3 C LIG 1 2.332 0.999 -0.699 0.00 0.00 +0.309 C ATOM 4 O LIG 1 2.317 2.227 -0.794 0.00 0.00 -0.252 OA ATOM 5 N LIG 1 1.419 0.248 -1.446 0.00 0.00 -0.285 N ATOM 6 C LIG 1 1.504 -1.190 -1.592 0.00 0.00 +0.111 C ATOM 7 C LIG 1 1.960 -1.820 -0.307 0.00 0.00 +0.038 C ATOM 8 C LIG 1 3.285 -1.186 0.046 0.00 0.00 +0.117 C BRANCH 2 11 ATOM 9 C LIG 1 6.319 0.896 2.212 0.00 0.00 -0.013 A ATOM 10 C LIG 1 5.360 0.281 1.381 0.00 0.00 +0.032 A ATOM 11 C LIG 1 4.186 0.941 0.968 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.998 2.251 1.432 0.00 0.00 +0.023 A ATOM 13 C LIG 1 4.942 2.884 2.247 0.00 0.00 +0.002 A ATOM 14 C LIG 1 6.096 2.211 2.637 0.00 0.00 +0.009 A BRANCH 9 20 ATOM 15 C LIG 1 10.964 -1.382 1.788 0.00 0.00 -0.020 A ATOM 16 C LIG 1 9.709 -0.867 2.277 0.00 0.00 +0.041 A ATOM 17 C LIG 1 9.629 -1.246 3.618 0.00 0.00 +0.140 A ATOM 18 N LIG 1 8.637 -1.004 4.491 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 7.612 -0.301 3.954 0.00 0.00 +0.123 A ATOM 20 C LIG 1 7.516 0.162 2.643 0.00 0.00 +0.019 A ATOM 21 N LIG 1 10.759 -1.938 3.943 0.00 0.00 -0.346 N ATOM 22 H LIG 1 10.935 -2.320 4.861 0.00 0.00 +0.167 HD ATOM 23 C LIG 1 8.598 -0.136 1.799 0.00 0.00 +0.061 A ATOM 24 CL LIG 1 8.653 0.361 0.155 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 11.573 -2.031 2.852 0.00 0.00 +0.088 A BRANCH 15 27 ATOM 26 C LIG 1 11.021 -2.354 -0.524 0.00 0.00 +0.009 C ATOM 27 C LIG 1 11.551 -1.281 0.413 0.00 0.00 +0.034 C ENDBRANCH 15 27 ENDBRANCH 9 20 ENDBRANCH 2 11 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 -0.728 1.524 -1.510 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -1.630 2.394 -2.403 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -2.821 1.621 -2.969 0.00 0.00 +0.105 C ATOM 31 N LIG 1 -3.636 1.053 -1.888 0.00 0.00 -0.330 N ATOM 32 C LIG 1 -2.983 0.791 -0.598 0.00 0.00 +0.105 C ATOM 33 C LIG 1 -1.526 0.401 -0.829 0.00 0.00 +0.024 C BRANCH 31 34 ATOM 34 C LIG 1 -4.984 0.768 -2.081 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -5.867 0.635 -0.994 0.00 0.00 +0.037 A ATOM 36 C LIG 1 -7.193 0.322 -1.240 0.00 0.00 +0.051 A ATOM 37 C LIG 1 -8.296 0.096 -0.310 0.00 0.00 +0.255 C ATOM 38 N LIG 1 -9.398 -0.191 -1.066 0.00 0.00 -0.222 N ATOM 39 C LIG 1 -9.094 -0.211 -2.400 0.00 0.00 +0.254 C ATOM 40 O LIG 1 -9.800 -0.507 -3.342 0.00 0.00 -0.270 OA ATOM 41 O LIG 1 -8.194 0.150 0.902 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 -7.681 0.142 -2.515 0.00 0.00 +0.050 A ATOM 43 C LIG 1 -6.870 0.268 -3.618 0.00 0.00 +0.015 A ATOM 44 C LIG 1 -5.521 0.584 -3.385 0.00 0.00 +0.024 A BRANCH 38 45 ATOM 45 C LIG 1 -10.707 -0.548 -0.542 0.00 0.00 +0.171 C ATOM 46 C LIG 1 -11.229 0.572 0.354 0.00 0.00 +0.240 C ATOM 47 O LIG 1 -11.380 1.724 -0.047 0.00 0.00 -0.273 OA ATOM 48 N LIG 1 -11.477 0.253 1.667 0.00 0.00 -0.255 N ATOM 49 H LIG 1 -11.796 1.017 2.246 0.00 0.00 +0.158 HD ATOM 50 C LIG 1 -11.035 -0.844 2.359 0.00 0.00 +0.219 C ATOM 51 O LIG 1 -11.139 -0.897 3.583 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 -10.377 -1.943 1.564 0.00 0.00 +0.098 C ATOM 53 C LIG 1 -10.790 -1.930 0.103 0.00 0.00 +0.041 C ENDBRANCH 38 45 ENDBRANCH 31 34 ENDBRANCH 1 28 TORSDOF 7