REMARK Name = BDB005776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.828 0.257 -0.780 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.545 0.173 -0.612 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.058 1.459 -0.677 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.087 2.259 -0.708 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.006 3.649 -0.683 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.288 4.151 -0.643 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.419 3.400 -0.655 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.332 2.042 -0.701 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.221 1.505 -0.796 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.508 5.606 -0.607 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -2.762 6.076 -0.594 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.609 5.534 -0.613 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.676 7.412 -0.566 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.613 8.194 -0.551 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.346 7.760 -0.559 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.606 6.532 -0.588 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -3.602 1.349 -0.827 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -4.576 1.415 0.178 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -5.794 0.763 0.010 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.986 0.811 1.243 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -6.014 0.067 -1.168 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -5.112 -0.008 -2.174 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.941 0.649 -1.987 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 3.762 -1.440 0.024 0.00 0.00 +0.137 C ATOM 25 C LIG 1 2.253 -1.336 0.305 0.00 0.00 +0.139 C ATOM 26 N LIG 1 1.603 -0.854 -0.949 0.00 0.00 -0.295 N ATOM 27 C LIG 1 2.680 -0.717 -1.970 0.00 0.00 +0.081 C ATOM 28 C LIG 1 3.790 -1.659 -1.477 0.00 0.00 +0.056 C BRANCH 27 29 ATOM 29 C LIG 1 2.216 -1.057 -3.408 0.00 0.00 +0.003 C ATOM 30 C LIG 1 1.481 -2.394 -3.540 0.00 0.00 +0.009 C ATOM 31 C LIG 1 1.357 0.058 -4.015 0.00 0.00 +0.009 C ENDBRANCH 27 29 BRANCH 24 32 ATOM 32 O LIG 1 4.406 -0.229 0.421 0.00 0.00 -0.373 OA BRANCH 32 33 ATOM 33 C LIG 1 5.834 -0.282 0.375 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 6.410 0.937 1.103 0.00 0.00 +0.187 C BRANCH 34 36 ATOM 35 C LIG 1 7.253 0.063 3.154 0.00 0.00 +0.194 C ATOM 36 O LIG 1 6.253 0.849 2.524 0.00 0.00 -0.381 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 24 32 ENDBRANCH 1 26 BRANCH 2 37 ATOM 37 C LIG 1 -1.264 -1.078 -0.439 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.237 -1.644 0.998 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.588 -3.146 0.957 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -2.097 -3.640 2.305 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.416 -2.949 2.692 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -3.603 -2.979 4.209 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.510 -1.515 2.140 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.137 -0.869 1.981 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10