REMARK Name = BDB030812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 2.771 1.147 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.060 1.653 0.380 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.291 0.970 0.516 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.611 -0.226 -0.314 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -1.754 -0.506 -1.398 0.00 0.00 -0.338 N ATOM 6 H LIG 1 -1.355 0.359 -1.761 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -2.139 -1.395 -2.498 0.00 0.00 +0.071 C ATOM 8 C LIG 1 -1.137 -1.238 -3.643 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.180 -2.849 -2.033 0.00 0.00 +0.063 C ATOM 10 C LIG 1 -2.943 -3.046 -0.731 0.00 0.00 +0.231 C ATOM 11 O LIG 1 -4.048 -2.151 -0.625 0.00 0.00 -0.485 OA ATOM 12 C LIG 1 -3.704 -0.957 0.011 0.00 0.00 +0.207 A ATOM 13 C LIG 1 -4.667 -0.501 1.069 0.00 0.00 +0.295 A ATOM 14 N LIG 1 -4.407 0.703 1.708 0.00 0.00 -0.308 N ATOM 15 C LIG 1 -5.361 1.168 2.703 0.00 0.00 +0.152 C ATOM 16 O LIG 1 -5.651 -1.196 1.330 0.00 0.00 -0.264 OA ATOM 17 C LIG 1 -3.205 1.429 1.476 0.00 0.00 +0.054 A ATOM 18 C LIG 1 -2.899 2.586 2.210 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -1.682 3.252 2.035 0.00 0.00 +0.025 A ENDROOT BRANCH 1 20 ATOM 20 N LIG 1 0.491 3.481 1.005 0.00 0.00 -0.298 N ATOM 21 H LIG 1 0.640 4.145 1.760 0.00 0.00 +0.154 HD BRANCH 20 24 ATOM 22 C LIG 1 3.089 1.490 -0.589 0.00 0.00 +0.220 A ATOM 23 N LIG 1 1.901 1.853 -0.076 0.00 0.00 -0.198 NA ATOM 24 C LIG 1 1.744 3.081 0.462 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.790 3.993 0.456 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 2.666 5.577 1.115 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.971 3.554 -0.086 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.142 2.320 -0.599 0.00 0.00 -0.221 NA BRANCH 22 32 ATOM 29 C LIG 1 1.209 -2.411 0.727 0.00 0.00 +0.009 C ATOM 30 C LIG 1 2.304 -1.373 0.491 0.00 0.00 +0.006 C ATOM 31 C LIG 1 2.153 -0.735 -0.900 0.00 0.00 +0.111 C ATOM 32 N LIG 1 3.233 0.223 -1.148 0.00 0.00 -0.297 N ATOM 33 C LIG 1 4.579 -0.349 -1.070 0.00 0.00 +0.139 C ATOM 34 C LIG 1 4.816 -1.004 0.306 0.00 0.00 +0.132 C ATOM 35 C LIG 1 3.698 -2.004 0.638 0.00 0.00 +0.037 C BRANCH 34 36 ATOM 36 O LIG 1 6.072 -1.682 0.340 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 6.047 -2.401 -0.314 0.00 0.00 +0.210 HD ENDBRANCH 34 36 ENDBRANCH 22 32 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 4