REMARK Name = BDB038126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.913 0.678 -0.412 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.486 0.982 -0.731 0.00 0.00 +0.126 C ATOM 3 C LIG 1 -1.184 -0.285 -1.296 0.00 0.00 +0.071 C ATOM 4 C LIG 1 -2.584 0.050 -1.827 0.00 0.00 +0.026 C ATOM 5 N LIG 1 -1.134 -1.465 -0.369 0.00 0.00 -0.294 NA ATOM 6 C LIG 1 0.322 -1.742 -0.136 0.00 0.00 +0.071 C ATOM 7 C LIG 1 0.608 -2.977 0.722 0.00 0.00 +0.026 C ATOM 8 C LIG 1 1.147 -0.529 0.392 0.00 0.00 +0.126 C ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 3.756 2.563 0.710 0.00 0.00 +0.147 A ATOM 10 C LIG 1 3.296 3.869 0.648 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 4.256 5.232 1.079 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 2.008 4.030 0.201 0.00 0.00 +0.137 A ATOM 13 N LIG 1 1.200 3.007 -0.146 0.00 0.00 -0.221 NA ATOM 14 C LIG 1 1.692 1.767 -0.030 0.00 0.00 +0.220 A ATOM 15 N LIG 1 2.944 1.532 0.393 0.00 0.00 -0.198 NA BRANCH 9 16 ATOM 16 N LIG 1 5.114 2.319 1.040 0.00 0.00 -0.298 N ATOM 17 H LIG 1 5.422 2.922 1.795 0.00 0.00 +0.154 HD BRANCH 16 26 ATOM 18 C LIG 1 10.287 -0.897 1.479 0.00 0.00 +0.186 A ATOM 19 C LIG 1 9.936 -2.008 0.525 0.00 0.00 +0.293 A ATOM 20 O LIG 1 10.769 -2.881 0.284 0.00 0.00 -0.264 OA ATOM 21 N LIG 1 8.661 -1.983 -0.039 0.00 0.00 -0.308 N ATOM 22 C LIG 1 8.287 -3.057 -0.945 0.00 0.00 +0.152 C ATOM 23 C LIG 1 7.717 -0.949 0.263 0.00 0.00 +0.052 A ATOM 24 C LIG 1 8.072 0.064 1.168 0.00 0.00 +0.004 A ATOM 25 C LIG 1 7.175 1.112 1.450 0.00 0.00 +0.033 A ATOM 26 C LIG 1 5.917 1.184 0.834 0.00 0.00 +0.033 A ATOM 27 C LIG 1 5.580 0.168 -0.066 0.00 0.00 +0.025 A ATOM 28 C LIG 1 6.451 -0.894 -0.332 0.00 0.00 +0.028 A ATOM 29 C LIG 1 9.386 0.041 1.803 0.00 0.00 +0.061 A BRANCH 18 30 ATOM 30 O LIG 1 11.519 -0.914 2.115 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.595 -0.564 1.256 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 13.488 2.731 -0.421 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.180 1.348 -0.160 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.594 0.650 -0.766 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.761 0.949 1.098 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.548 1.744 2.014 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 16 26 ENDBRANCH 9 16 ENDBRANCH 1 14 BRANCH 5 37 ATOM 37 C LIG 1 -1.924 -1.256 0.865 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -2.513 -2.559 1.477 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -3.467 -2.239 2.647 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.825 -1.699 2.190 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -5.421 -2.624 1.213 0.00 0.00 -0.328 N ATOM 42 C LIG 1 -4.575 -2.853 0.023 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -3.244 -3.457 0.461 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -6.737 -2.226 0.861 0.00 0.00 +0.066 A ATOM 45 C LIG 1 -7.043 -1.136 0.026 0.00 0.00 +0.156 A ATOM 46 F LIG 1 -6.045 -0.355 -0.421 0.00 0.00 -0.203 F ATOM 47 C LIG 1 -8.365 -0.835 -0.312 0.00 0.00 +0.074 A ATOM 48 C LIG 1 -9.411 -1.620 0.192 0.00 0.00 +0.016 A ATOM 49 C LIG 1 -9.125 -2.687 1.044 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -7.800 -2.983 1.374 0.00 0.00 +0.026 A BRANCH 47 51 ATOM 51 C LIG 1 -8.621 0.270 -1.264 0.00 0.00 +0.247 C ATOM 52 N LIG 1 -9.736 1.052 -1.024 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -10.411 0.741 -0.336 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -7.882 0.443 -2.226 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -10.217 1.961 -2.061 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -11.682 2.316 -1.759 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -12.539 1.449 -1.569 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -12.004 3.644 -1.644 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -12.990 3.870 -1.604 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -11.133 4.697 -1.538 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -11.517 5.858 -1.628 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -9.692 4.319 -1.324 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -9.326 3.189 -2.268 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11