REMARK Name = BDB048946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.380 -1.518 -2.325 0.00 0.00 +0.129 A ATOM 2 C LIG 1 0.172 -1.685 -1.051 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.938 -2.823 -0.756 0.00 0.00 -0.027 A ATOM 4 C LIG 1 1.165 -3.772 -1.764 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.630 -3.591 -3.041 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.136 -2.461 -3.323 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.111 -0.408 -2.683 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -5.045 -1.326 0.154 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.042 -0.357 -0.411 0.00 0.00 -0.044 A ATOM 10 C LIG 1 -4.057 1.014 -0.079 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -3.092 1.869 -0.642 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.114 1.375 -1.504 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.080 0.018 -1.804 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -3.047 -0.842 -1.278 0.00 0.00 +0.050 A BRANCH 10 15 ATOM 15 C LIG 1 -5.100 1.615 0.839 0.00 0.00 +0.046 C BRANCH 15 16 ATOM 16 C LIG 1 -6.297 2.149 0.057 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 C LIG 1 -7.330 2.727 0.981 0.00 0.00 +0.305 C ATOM 18 O LIG 1 -7.290 2.784 2.198 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -8.390 3.217 0.308 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 -8.982 3.559 1.010 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 21 ATOM 21 C LIG 1 1.546 -2.991 0.612 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 N LIG 1 2.768 -2.231 0.722 0.00 0.00 -0.306 N ATOM 23 H LIG 1 3.526 -2.479 0.105 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 2.825 -1.035 1.394 0.00 0.00 +0.261 C ATOM 25 O LIG 1 1.880 -0.584 2.034 0.00 0.00 -0.269 OA BRANCH 24 26 ATOM 26 C LIG 1 4.082 -0.328 1.293 0.00 0.00 +0.103 A ATOM 27 N LIG 1 4.251 0.906 1.884 0.00 0.00 -0.351 N ATOM 28 H LIG 1 3.523 1.376 2.407 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 5.516 1.395 1.663 0.00 0.00 +0.048 A ATOM 30 C LIG 1 6.198 0.443 0.904 0.00 0.00 +0.019 A ATOM 31 C LIG 1 7.531 0.728 0.552 0.00 0.00 +0.050 A ATOM 32 C LIG 1 8.146 1.916 0.946 0.00 0.00 +0.021 A ATOM 33 C LIG 1 7.432 2.841 1.703 0.00 0.00 +0.003 A ATOM 34 CL LIG 1 8.350 -0.449 -0.378 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 6.104 2.599 2.076 0.00 0.00 +0.026 A ATOM 36 C LIG 1 5.286 -0.633 0.681 0.00 0.00 +0.042 A ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 9