REMARK Name = BDB038050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.193 -0.046 2.656 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.833 0.241 3.118 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.182 0.151 1.954 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.186 -1.120 1.193 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -1.138 -1.785 1.264 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -2.330 -0.814 1.416 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.384 1.584 2.617 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.246 2.525 3.627 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.485 3.635 4.063 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.037 2.539 4.275 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.019 1.710 3.973 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.211 0.827 2.980 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.372 0.745 2.308 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.624 1.487 1.935 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.009 2.409 1.762 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.338 -0.665 -2.432 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.814 -2.083 -2.454 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.296 -2.890 -3.253 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.787 -2.415 -1.572 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -8.294 -3.784 -1.575 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.210 -1.459 -0.688 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.695 -0.148 -0.692 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.149 0.814 0.177 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.097 0.500 1.050 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.633 -0.815 1.055 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.174 -1.782 0.196 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.782 0.225 -1.593 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.374 -0.409 -3.310 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -11.813 0.916 -3.530 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -14.153 3.490 -1.981 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -13.316 2.727 -2.873 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -13.056 3.135 -3.763 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -12.725 1.544 -2.464 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -12.897 1.070 -1.345 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 1.247 -2.051 1.608 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 2.669 -1.591 1.228 0.00 0.00 +0.006 C ATOM 37 C LIG 1 2.818 -1.315 -0.281 0.00 0.00 +0.024 C ATOM 38 C LIG 1 4.213 -1.634 -0.830 0.00 0.00 +0.105 C ATOM 39 N LIG 1 5.234 -1.330 0.174 0.00 0.00 -0.330 N ATOM 40 C LIG 1 5.129 -2.067 1.447 0.00 0.00 +0.105 C ATOM 41 C LIG 1 3.717 -2.614 1.677 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 6.542 -1.046 -0.235 0.00 0.00 +0.030 A ATOM 43 C LIG 1 7.430 -0.407 0.649 0.00 0.00 +0.024 A ATOM 44 C LIG 1 8.739 -0.075 0.276 0.00 0.00 +0.015 A ATOM 45 C LIG 1 9.193 -0.373 -1.010 0.00 0.00 +0.037 A ATOM 46 C LIG 1 8.340 -1.029 -1.898 0.00 0.00 +0.015 A ATOM 47 C LIG 1 7.030 -1.350 -1.514 0.00 0.00 +0.024 A BRANCH 45 48 ATOM 48 C LIG 1 10.569 -0.027 -1.460 0.00 0.00 +0.245 C ATOM 49 N LIG 1 11.151 1.064 -0.851 0.00 0.00 -0.300 N ATOM 50 H LIG 1 10.545 1.725 -0.371 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 11.118 -0.669 -2.348 0.00 0.00 -0.270 OA BRANCH 49 52 ATOM 52 C LIG 1 12.422 1.594 -1.323 0.00 0.00 +0.160 C ATOM 53 C LIG 1 12.582 3.022 -0.794 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.642 3.678 -0.346 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.849 3.548 -0.858 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.945 4.491 -0.501 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 15.015 2.827 -0.904 0.00 0.00 +0.219 C ATOM 58 O LIG 1 16.090 3.349 -0.629 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.902 1.383 -1.335 0.00 0.00 +0.098 C ATOM 60 C LIG 1 13.605 0.757 -0.845 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 45 48 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11