REMARK Name = BDB005498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.839 -1.337 -0.477 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.006 -0.278 -0.856 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.261 -0.704 -0.584 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -1.677 -0.206 -0.673 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -2.370 -1.382 0.028 0.00 0.00 -0.246 N ATOM 6 C LIG 1 -1.455 -2.462 0.271 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.674 -3.583 0.703 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -2.014 -0.206 -2.188 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -0.158 -1.959 -0.090 0.00 0.00 +0.150 A ATOM 10 N LIG 1 1.126 -2.376 -0.048 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -3.724 -1.411 0.435 0.00 0.00 +0.104 A ATOM 12 C LIG 1 -4.742 -0.348 -0.009 0.00 0.00 +0.273 A ATOM 13 O LIG 1 -4.441 0.552 -0.788 0.00 0.00 -0.266 OA ATOM 14 N LIG 1 -6.045 -0.451 0.493 0.00 0.00 -0.315 N ATOM 15 C LIG 1 -7.035 0.551 0.122 0.00 0.00 +0.152 C ATOM 16 C LIG 1 -6.431 -1.454 1.357 0.00 0.00 +0.108 A ATOM 17 C LIG 1 -5.567 -2.392 1.743 0.00 0.00 +0.059 A ATOM 18 CL LIG 1 -6.045 -3.647 2.820 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -4.207 -2.355 1.273 0.00 0.00 +0.050 A ENDBRANCH 5 11 BRANCH 4 20 ATOM 20 C LIG 1 -1.782 1.112 0.107 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.082 2.332 -0.526 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.140 3.528 0.198 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -1.894 3.524 1.567 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -1.962 4.996 2.453 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -1.592 2.335 2.220 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.536 1.140 1.497 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 5.990 -1.481 -0.738 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.477 -0.806 0.301 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.130 -0.782 0.382 0.00 0.00 +0.231 A ATOM 30 C LIG 1 3.290 -1.360 -0.553 0.00 0.00 +0.097 A ATOM 31 C LIG 1 3.938 -2.051 -1.554 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.279 -2.111 -1.683 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.081 -0.935 0.147 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.355 -1.552 -0.907 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.542 -0.117 1.444 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.468 0.287 2.447 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.356 1.002 -1.464 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.142 0.865 -2.768 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.025 1.975 -0.496 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6