REMARK Name = BDB038092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.244 -0.658 2.297 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.490 -0.043 0.987 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.609 0.986 0.636 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -2.002 0.504 0.773 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -2.159 -0.043 2.143 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.128 -1.121 2.544 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.441 -2.281 2.613 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.198 -3.215 3.612 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.401 -4.278 4.226 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.922 -3.241 4.114 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.938 -2.425 3.689 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.234 -1.542 2.722 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.460 -1.464 2.173 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.739 -2.225 2.035 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.438 -2.345 2.762 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.122 0.358 -1.365 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.239 0.846 -2.491 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.757 1.415 -3.454 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 6.869 0.614 -2.393 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.013 1.093 -3.469 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.296 -0.088 -1.294 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.131 -0.545 -0.269 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.591 -1.240 0.826 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.213 -1.479 0.938 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.396 -1.047 -0.107 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.924 -0.351 -1.203 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.569 -0.300 -0.333 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.467 0.638 -1.513 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.391 0.037 -0.622 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 12.480 -0.280 -3.393 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.281 0.121 -2.260 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.223 0.451 -2.428 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.832 0.387 -0.994 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.622 0.840 -0.164 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -2.391 -0.485 -0.243 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -2.525 0.096 -1.673 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -3.387 1.367 -1.741 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -4.854 1.065 -1.448 0.00 0.00 +0.107 C ATOM 39 N LIG 1 -5.350 0.072 -2.418 0.00 0.00 -0.315 N ATOM 40 C LIG 1 -4.614 -1.202 -2.405 0.00 0.00 +0.107 C ATOM 41 C LIG 1 -3.118 -0.951 -2.637 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -6.737 -0.152 -2.273 0.00 0.00 +0.122 A ATOM 43 N LIG 1 -7.342 0.106 -1.097 0.00 0.00 -0.227 NA ATOM 44 C LIG 1 -8.688 -0.089 -1.018 0.00 0.00 +0.127 A ATOM 45 C LIG 1 -9.475 -0.539 -2.064 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -8.841 -0.813 -3.267 0.00 0.00 +0.006 A ATOM 47 C LIG 1 -7.463 -0.618 -3.371 0.00 0.00 +0.044 A BRANCH 44 48 ATOM 48 C LIG 1 -9.300 0.224 0.313 0.00 0.00 +0.263 C ATOM 49 N LIG 1 -8.377 0.515 1.293 0.00 0.00 -0.299 N ATOM 50 H LIG 1 -7.402 0.410 1.020 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -10.510 0.221 0.495 0.00 0.00 -0.269 OA BRANCH 49 52 ATOM 52 C LIG 1 -8.748 0.781 2.670 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -7.528 0.539 3.564 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -7.064 -0.582 3.772 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -6.869 1.655 4.023 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -6.039 1.479 4.573 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -7.032 2.952 3.606 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -6.229 3.822 3.935 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -8.188 3.224 2.676 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -9.293 2.195 2.863 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 44 48 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11