REMARK Name = BDB021109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.486 -0.116 -1.419 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -1.330 0.620 -2.577 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -2.142 0.872 -3.126 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.547 -0.390 -0.680 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.911 -0.576 -1.183 0.00 0.00 +0.130 C BRANCH 5 11 ATOM 6 C LIG 1 -7.793 -0.541 -1.691 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -7.009 0.347 -0.766 0.00 0.00 -0.028 A ATOM 8 C LIG 1 -5.926 -0.103 0.103 0.00 0.00 +0.035 A ATOM 9 C LIG 1 -5.528 -1.497 0.334 0.00 0.00 +0.076 C ATOM 10 N LIG 1 -4.311 -1.895 0.374 0.00 0.00 -0.271 NA ATOM 11 C LIG 1 -3.126 -1.046 0.258 0.00 0.00 +0.183 C ATOM 12 C LIG 1 -3.111 0.060 1.265 0.00 0.00 +0.163 A ATOM 13 N LIG 1 -4.134 0.977 1.445 0.00 0.00 -0.275 N ATOM 14 C LIG 1 -3.637 1.843 2.414 0.00 0.00 +0.135 A ATOM 15 C LIG 1 -4.372 2.948 3.074 0.00 0.00 +0.088 C ATOM 16 N LIG 1 -2.413 1.486 2.742 0.00 0.00 -0.134 NA ATOM 17 N LIG 1 -2.089 0.371 2.034 0.00 0.00 -0.132 NA ATOM 18 C LIG 1 -5.328 0.982 0.716 0.00 0.00 +0.097 A ATOM 19 S LIG 1 -6.137 2.438 0.444 0.00 0.00 -0.074 S ATOM 20 C LIG 1 -7.258 1.707 -0.613 0.00 0.00 +0.009 A BRANCH 9 21 ATOM 21 C LIG 1 -6.600 -2.514 0.567 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -7.765 -2.195 1.280 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -8.745 -3.171 1.492 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -8.553 -4.466 1.011 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -9.758 -5.666 1.276 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -7.387 -4.797 0.322 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -6.408 -3.822 0.104 0.00 0.00 +0.011 A ENDBRANCH 9 21 BRANCH 20 28 ATOM 28 C LIG 1 -8.337 2.552 -1.243 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 C LIG 1 -9.638 2.261 -0.624 0.00 0.00 +0.068 C ATOM 30 N LIG 1 -10.666 2.017 -0.144 0.00 0.00 -0.196 NA ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 5 11 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -0.069 1.266 -2.887 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 -0.010 2.668 -2.276 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 1.382 3.047 -1.760 0.00 0.00 +0.020 C BRANCH 33 34 ATOM 34 C LIG 1 1.607 2.651 -0.298 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 N LIG 1 1.634 1.224 -0.089 0.00 0.00 -0.313 N ATOM 36 H LIG 1 0.748 0.727 0.034 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 2.788 0.475 -0.190 0.00 0.00 +0.251 C ATOM 38 O LIG 1 3.874 0.969 -0.490 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 2.560 -1.030 0.082 0.00 0.00 +0.324 C BRANCH 39 40 ATOM 40 O LIG 1 3.679 -1.834 0.433 0.00 0.00 -0.482 OA BRANCH 40 41 ATOM 41 C LIG 1 4.647 -1.877 -0.522 0.00 0.00 +0.134 A ATOM 42 C LIG 1 5.913 -1.406 -0.236 0.00 0.00 +0.091 A ATOM 43 C LIG 1 6.477 -0.797 0.972 0.00 0.00 +0.258 C ATOM 44 N LIG 1 7.764 -0.434 0.663 0.00 0.00 -0.222 N ATOM 45 C LIG 1 8.107 -0.830 -0.599 0.00 0.00 +0.255 C ATOM 46 O LIG 1 9.180 -0.742 -1.168 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 5.911 -0.665 2.041 0.00 0.00 -0.269 OA ATOM 48 C LIG 1 6.916 -1.433 -1.188 0.00 0.00 +0.053 A ATOM 49 C LIG 1 6.725 -1.960 -2.453 0.00 0.00 +0.014 A ATOM 50 C LIG 1 5.459 -2.473 -2.747 0.00 0.00 +0.004 A ATOM 51 C LIG 1 4.426 -2.432 -1.788 0.00 0.00 +0.046 A BRANCH 44 52 ATOM 52 C LIG 1 8.685 0.104 1.649 0.00 0.00 +0.171 C ATOM 53 C LIG 1 9.599 -1.013 2.163 0.00 0.00 +0.240 C ATOM 54 O LIG 1 9.347 -2.213 2.070 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 10.740 -0.591 2.809 0.00 0.00 -0.255 N ATOM 56 H LIG 1 11.340 -1.327 3.155 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 11.273 0.673 2.827 0.00 0.00 +0.219 C ATOM 58 O LIG 1 12.377 0.887 3.320 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 10.410 1.781 2.269 0.00 0.00 +0.098 C ATOM 60 C LIG 1 9.519 1.278 1.145 0.00 0.00 +0.041 C ENDBRANCH 44 52 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 14