REMARK Name = BDB010653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.596 0.448 0.623 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.620 1.785 0.289 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -1.618 1.867 -0.672 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.964 2.993 -1.317 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -1.231 4.048 -0.938 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.252 4.081 -0.014 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.218 0.665 -0.886 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 0.070 2.941 0.635 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -1.618 -0.173 -0.076 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.863 -1.509 0.059 0.00 0.00 -0.291 N ATOM 11 C LIG 1 -2.206 -2.291 -1.147 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -1.202 -2.087 -2.325 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -1.181 -3.616 -2.505 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -1.630 -3.739 -1.037 0.00 0.00 +0.028 C ATOM 15 C LIG 1 -3.698 -2.193 -1.501 0.00 0.00 +0.185 C ATOM 16 O LIG 1 -4.510 -2.580 -0.378 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 -4.250 -1.725 0.742 0.00 0.00 +0.179 C ATOM 18 C LIG 1 -2.783 -1.838 1.183 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -1.556 5.319 -1.624 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -2.526 5.336 -2.553 0.00 0.00 -0.269 N ATOM 21 H LIG 1 -3.092 4.562 -2.861 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -2.609 6.594 -3.005 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -3.381 6.999 -3.859 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -1.677 7.356 -2.345 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -1.001 6.473 -1.440 0.00 0.00 -0.051 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 1.097 3.051 1.653 0.00 0.00 +0.022 A ATOM 27 C LIG 1 0.785 3.035 3.020 0.00 0.00 +0.033 A ATOM 28 C LIG 1 1.804 3.139 3.963 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 1.443 3.099 5.640 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 3.109 3.262 3.517 0.00 0.00 +0.130 A ATOM 31 N LIG 1 3.453 3.294 2.208 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 2.439 3.210 1.312 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 0.352 -0.245 1.480 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 3.040 -3.748 -0.718 0.00 0.00 +0.007 C ATOM 35 C LIG 1 3.732 -2.466 -0.244 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.606 -2.288 1.271 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.185 -1.962 1.737 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.374 -1.121 0.731 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.307 -0.315 -0.177 0.00 0.00 +0.005 C ATOM 40 C LIG 1 3.216 -1.231 -1.004 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5