REMARK Name = BDB038259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.855 0.870 -1.581 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.545 0.425 -2.038 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.548 0.447 -0.883 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -1.089 -0.265 0.365 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -2.499 -0.819 0.173 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -3.411 0.275 -0.367 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.857 3.843 -1.573 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.173 4.668 -2.452 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.658 6.276 -2.815 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.044 4.133 -3.020 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.588 2.893 -2.752 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.294 2.144 -1.893 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.422 2.591 -1.314 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.038 4.320 -0.945 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.899 5.270 -0.618 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 -10.600 1.657 3.090 0.00 0.00 +0.154 C ATOM 17 N LIG 1 -9.782 1.384 1.945 0.00 0.00 -0.295 N ATOM 18 C LIG 1 -8.879 2.280 1.361 0.00 0.00 +0.070 A ATOM 19 C LIG 1 -8.272 1.639 0.280 0.00 0.00 +0.072 A ATOM 20 C LIG 1 -7.317 2.266 -0.494 0.00 0.00 +0.051 A ATOM 21 C LIG 1 -6.970 3.590 -0.176 0.00 0.00 +0.034 A ATOM 22 C LIG 1 -7.616 4.235 0.910 0.00 0.00 +0.025 A ATOM 23 N LIG 1 -8.823 0.352 0.182 0.00 0.00 -0.292 N ATOM 24 C LIG 1 -8.571 3.578 1.699 0.00 0.00 +0.030 A ATOM 25 C LIG 1 -9.753 0.168 1.229 0.00 0.00 +0.330 A ATOM 26 O LIG 1 -10.394 -0.843 1.469 0.00 0.00 -0.246 OA BRANCH 23 27 ATOM 27 C LIG 1 -8.474 -0.649 -0.798 0.00 0.00 +0.130 C BRANCH 27 28 ATOM 28 C LIG 1 -7.362 -1.568 -0.287 0.00 0.00 +0.056 C BRANCH 28 29 ATOM 29 C LIG 1 -6.956 -2.672 -1.279 0.00 0.00 +0.062 C ATOM 30 C LIG 1 -5.928 -3.605 -0.630 0.00 0.00 +0.041 C ATOM 31 C LIG 1 -6.383 -2.107 -2.581 0.00 0.00 +0.041 C BRANCH 29 32 ATOM 32 O LIG 1 -8.102 -3.451 -1.622 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 -8.488 -3.803 -0.799 0.00 0.00 +0.210 HD ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 O LIG 1 -0.224 -1.354 0.703 0.00 0.00 -0.373 OA BRANCH 34 35 ATOM 35 C LIG 1 0.533 -1.215 1.929 0.00 0.00 +0.120 C ATOM 36 C LIG 1 1.497 -2.375 2.250 0.00 0.00 +0.038 C ATOM 37 C LIG 1 2.675 -1.527 1.690 0.00 0.00 -0.022 C ATOM 38 C LIG 1 3.028 -1.846 0.231 0.00 0.00 +0.026 C ATOM 39 C LIG 1 4.015 -0.807 -0.313 0.00 0.00 +0.105 C ATOM 40 N LIG 1 4.988 -0.400 0.717 0.00 0.00 -0.329 N ATOM 41 C LIG 1 5.215 -1.372 1.784 0.00 0.00 +0.105 C ATOM 42 C LIG 1 3.923 -1.537 2.595 0.00 0.00 +0.026 C ATOM 43 C LIG 1 1.757 -0.278 1.877 0.00 0.00 +0.038 C BRANCH 40 44 ATOM 44 C LIG 1 6.021 0.416 0.261 0.00 0.00 +0.043 A ATOM 45 C LIG 1 7.380 0.116 0.195 0.00 0.00 +0.070 A ATOM 46 C LIG 1 8.168 -1.107 0.459 0.00 0.00 +0.256 C ATOM 47 N LIG 1 9.487 -0.801 0.246 0.00 0.00 -0.222 N ATOM 48 C LIG 1 9.637 0.471 -0.205 0.00 0.00 +0.255 C ATOM 49 O LIG 1 10.657 1.053 -0.519 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 7.732 -2.204 0.753 0.00 0.00 -0.269 OA ATOM 51 C LIG 1 8.305 1.062 -0.246 0.00 0.00 +0.051 A ATOM 52 C LIG 1 7.963 2.338 -0.651 0.00 0.00 +0.014 A ATOM 53 C LIG 1 6.616 2.667 -0.612 0.00 0.00 +0.003 A ATOM 54 C LIG 1 5.672 1.722 -0.166 0.00 0.00 +0.024 A BRANCH 47 55 ATOM 55 C LIG 1 10.568 -1.762 0.426 0.00 0.00 +0.171 C ATOM 56 C LIG 1 11.564 -1.217 1.448 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.222 -0.819 2.562 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 12.878 -1.156 1.060 0.00 0.00 -0.255 N ATOM 59 H LIG 1 13.520 -0.802 1.757 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 13.360 -1.127 -0.223 0.00 0.00 +0.219 C ATOM 61 O LIG 1 14.533 -0.831 -0.444 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 12.381 -1.413 -1.333 0.00 0.00 +0.098 C ATOM 63 C LIG 1 11.213 -2.262 -0.866 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 40 44 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 11