REMARK Name = BDB053875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.273 -2.215 -3.390 0.00 0.00 -0.341 N ATOM 2 C LIG 1 -1.610 -1.003 -3.470 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -2.129 -0.351 -4.589 0.00 0.00 +0.094 A ATOM 4 N LIG 1 -1.766 0.891 -4.968 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 -0.868 1.447 -4.155 0.00 0.00 +0.224 A ATOM 6 N LIG 1 -0.310 0.908 -3.061 0.00 0.00 -0.218 NA ATOM 7 C LIG 1 -3.060 -1.206 -5.216 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -0.648 -0.349 -2.687 0.00 0.00 +0.150 A ATOM 9 C LIG 1 -3.127 -2.355 -4.464 0.00 0.00 +0.088 A ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 -0.021 -0.955 -1.587 0.00 0.00 -0.298 N ATOM 11 H LIG 1 0.290 -1.888 -1.822 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 0.741 -0.358 -0.563 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.524 0.959 -0.136 0.00 0.00 +0.047 A ATOM 14 C LIG 1 1.265 1.506 0.915 0.00 0.00 +0.085 A ATOM 15 CL LIG 1 0.947 3.133 1.393 0.00 0.00 -0.080 Cl ATOM 16 C LIG 1 2.243 0.740 1.552 0.00 0.00 +0.147 A ATOM 17 C LIG 1 2.441 -0.589 1.169 0.00 0.00 +0.049 A ATOM 18 C LIG 1 1.690 -1.131 0.123 0.00 0.00 +0.027 A BRANCH 16 19 ATOM 19 O LIG 1 2.960 1.275 2.600 0.00 0.00 -0.455 OA BRANCH 19 20 ATOM 20 C LIG 1 4.329 1.333 2.446 0.00 0.00 +0.129 A ATOM 21 C LIG 1 5.098 1.037 3.573 0.00 0.00 +0.058 A ATOM 22 C LIG 1 6.500 1.089 3.510 0.00 0.00 +0.058 A ATOM 23 C LIG 1 7.112 1.472 2.305 0.00 0.00 +0.012 A ATOM 24 C LIG 1 6.340 1.791 1.186 0.00 0.00 +0.004 A ATOM 25 C LIG 1 4.948 1.728 1.257 0.00 0.00 +0.046 A BRANCH 22 26 ATOM 26 C LIG 1 7.336 0.781 4.728 0.00 0.00 +0.418 C ATOM 27 F LIG 1 8.537 0.214 4.418 0.00 0.00 -0.166 F ATOM 28 F LIG 1 6.732 -0.085 5.589 0.00 0.00 -0.166 F ATOM 29 F LIG 1 7.625 1.895 5.455 0.00 0.00 -0.166 F ENDBRANCH 22 26 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 1 30 ATOM 30 C LIG 1 -2.179 -3.226 -2.345 0.00 0.00 +0.140 C BRANCH 30 31 ATOM 31 C LIG 1 -3.176 -3.015 -1.206 0.00 0.00 +0.125 C BRANCH 31 33 ATOM 32 C LIG 1 -3.448 -1.772 0.895 0.00 0.00 +0.216 C ATOM 33 N LIG 1 -2.834 -1.914 -0.329 0.00 0.00 -0.314 N ATOM 34 H LIG 1 -2.539 -1.025 -0.745 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -4.152 -2.638 1.404 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 -3.154 -0.452 1.583 0.00 0.00 +0.130 C BRANCH 36 38 ATOM 37 C LIG 1 -5.163 0.711 0.534 0.00 0.00 +0.041 C ATOM 38 C LIG 1 -3.658 0.771 0.799 0.00 0.00 +0.069 C ATOM 39 C LIG 1 -3.308 2.050 1.568 0.00 0.00 +0.041 C BRANCH 38 40 ATOM 40 O LIG 1 -2.979 0.824 -0.462 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -3.239 1.647 -0.915 0.00 0.00 +0.210 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 11