REMARK Name = BDB038146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.748 2.163 -0.555 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.078 0.749 -0.719 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.938 -0.010 -1.441 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.383 0.101 -0.780 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.609 1.480 -0.287 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.369 2.565 -0.800 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.013 3.635 -0.684 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.720 4.952 -1.016 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.923 6.164 -1.240 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.391 5.263 -1.145 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.398 4.367 -0.987 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.744 3.100 -0.703 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.028 2.721 -0.553 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.375 3.257 -0.562 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.958 4.068 -0.375 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 9.169 -1.511 0.747 0.00 0.00 -0.305 N ATOM 17 C LIG 1 8.421 -0.333 0.442 0.00 0.00 +0.052 A ATOM 18 C LIG 1 9.105 0.813 0.029 0.00 0.00 +0.004 A ATOM 19 C LIG 1 8.399 1.987 -0.277 0.00 0.00 +0.033 A ATOM 20 C LIG 1 7.000 2.056 -0.180 0.00 0.00 +0.033 A ATOM 21 C LIG 1 6.325 0.896 0.192 0.00 0.00 +0.025 A ATOM 22 C LIG 1 10.561 0.799 -0.085 0.00 0.00 +0.061 A ATOM 23 C LIG 1 11.273 -0.317 0.137 0.00 0.00 +0.186 A ATOM 24 C LIG 1 7.022 -0.277 0.512 0.00 0.00 +0.028 A ATOM 25 C LIG 1 10.550 -1.583 0.544 0.00 0.00 +0.294 A ATOM 26 O LIG 1 11.196 -2.624 0.696 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 7.995 -3.626 0.171 0.00 0.00 +0.027 C ATOM 28 C LIG 1 8.505 -2.707 1.271 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 12.652 -0.421 0.051 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 13.405 0.783 -0.034 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 14.890 0.452 0.071 0.00 0.00 +0.250 C ATOM 32 N LIG 1 15.529 0.314 -1.152 0.00 0.00 -0.316 N ATOM 33 H LIG 1 14.942 0.096 -1.952 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 16.902 -0.120 -1.212 0.00 0.00 +0.128 C ATOM 35 O LIG 1 15.466 0.333 1.151 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.461 -0.391 -1.654 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 -2.563 -1.153 -0.881 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -3.545 -1.839 -1.857 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.873 -1.097 -1.990 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -5.526 -0.982 -0.683 0.00 0.00 -0.330 N ATOM 41 C LIG 1 -4.671 -0.873 0.507 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -3.316 -0.278 0.133 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 -6.899 -0.790 -0.588 0.00 0.00 +0.033 A ATOM 44 C LIG 1 -7.605 -1.099 0.590 0.00 0.00 +0.069 A ATOM 45 C LIG 1 -8.998 -0.921 0.712 0.00 0.00 +0.134 A ATOM 46 C LIG 1 -9.716 -0.419 -0.386 0.00 0.00 +0.078 A ATOM 47 C LIG 1 -9.030 -0.106 -1.567 0.00 0.00 +0.018 A ATOM 48 C LIG 1 -7.648 -0.292 -1.660 0.00 0.00 +0.024 A BRANCH 46 49 ATOM 49 C LIG 1 -11.195 -0.194 -0.403 0.00 0.00 +0.248 C ATOM 50 N LIG 1 -11.950 -0.919 0.485 0.00 0.00 -0.300 N ATOM 51 H LIG 1 -11.457 -1.526 1.140 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -11.690 0.590 -1.213 0.00 0.00 -0.270 OA BRANCH 50 53 ATOM 53 C LIG 1 -13.401 -0.810 0.523 0.00 0.00 +0.160 C ATOM 54 C LIG 1 -13.995 -2.146 0.971 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -14.086 -3.112 0.212 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -14.305 -2.255 2.309 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -14.638 -3.159 2.615 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -14.094 -1.330 3.302 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -14.280 -1.620 4.483 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.567 0.024 2.884 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -13.873 0.325 1.424 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 46 49 BRANCH 45 62 ATOM 62 O LIG 1 -9.708 -1.218 1.852 0.00 0.00 -0.494 OA ATOM 63 C LIG 1 -8.979 -1.663 2.994 0.00 0.00 +0.277 C ENDBRANCH 45 62 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 13