REMARK Name = BDB038204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.696 1.255 -1.519 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.304 1.399 -0.203 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.369 0.846 0.881 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.137 0.945 0.538 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.345 2.119 -0.421 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.415 1.932 -1.738 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.726 1.184 -3.462 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.253 1.373 -4.752 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.274 1.451 -6.133 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.894 1.516 -4.878 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.041 1.488 -3.837 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.559 1.306 -2.611 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.878 1.145 -2.411 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.120 1.004 -3.256 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.640 1.665 -3.822 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.997 0.646 0.409 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.402 -0.241 1.472 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -11.125 -0.575 2.415 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.064 -0.644 1.345 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.281 -0.250 0.207 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.863 0.569 -0.772 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.133 0.979 -1.905 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.799 0.606 -2.089 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.233 -0.231 -1.131 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.957 -0.646 -0.002 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.248 1.011 -0.640 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.533 -1.499 2.429 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.391 -0.864 3.228 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.265 -2.942 1.994 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -12.311 1.013 0.626 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.974 1.810 -0.348 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -16.173 1.483 1.686 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -14.877 1.280 1.094 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -14.173 0.759 1.611 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -14.419 2.078 0.067 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -15.110 2.921 -0.499 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 0.653 -0.422 0.020 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 2.112 -0.473 -0.151 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 2.639 -1.821 0.104 0.00 0.00 +0.093 C ATOM 40 C LIG 1 4.075 -1.698 -0.381 0.00 0.00 +0.002 C ATOM 41 C LIG 1 5.007 -1.056 0.669 0.00 0.00 +0.113 C ATOM 42 N LIG 1 6.335 -1.591 0.337 0.00 0.00 -0.329 N ATOM 43 C LIG 1 6.245 -2.677 -0.635 0.00 0.00 +0.106 C ATOM 44 C LIG 1 4.762 -3.034 -0.647 0.00 0.00 +0.028 C ATOM 45 C LIG 1 3.946 -0.812 -1.631 0.00 0.00 +0.025 C ATOM 46 C LIG 1 2.561 -0.172 -1.517 0.00 0.00 +0.085 C BRANCH 42 47 ATOM 47 C LIG 1 7.514 -1.124 0.871 0.00 0.00 +0.030 A ATOM 48 C LIG 1 8.762 -1.562 0.386 0.00 0.00 +0.029 A ATOM 49 C LIG 1 9.937 -1.075 0.940 0.00 0.00 -0.016 A ATOM 50 C LIG 1 11.351 -1.408 0.611 0.00 0.00 +0.144 C ATOM 51 N LIG 1 12.110 -0.472 1.442 0.00 0.00 -0.282 N ATOM 52 C LIG 1 11.275 0.150 2.367 0.00 0.00 +0.248 C ATOM 53 O LIG 1 11.585 0.813 3.339 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 9.896 -0.163 1.982 0.00 0.00 +0.042 A ATOM 55 C LIG 1 8.710 0.299 2.503 0.00 0.00 +0.015 A ATOM 56 C LIG 1 7.524 -0.185 1.933 0.00 0.00 +0.024 A BRANCH 51 57 ATOM 57 C LIG 1 13.560 -0.605 1.635 0.00 0.00 +0.163 C ATOM 58 C LIG 1 14.228 -1.264 0.416 0.00 0.00 +0.240 C ATOM 59 O LIG 1 14.118 -2.465 0.167 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.822 -0.422 -0.494 0.00 0.00 -0.255 N ATOM 61 H LIG 1 15.147 -0.860 -1.345 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 14.725 0.947 -0.540 0.00 0.00 +0.219 C ATOM 63 O LIG 1 15.010 1.564 -1.563 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 14.189 1.632 0.693 0.00 0.00 +0.098 C ATOM 65 C LIG 1 14.282 0.722 1.908 0.00 0.00 +0.041 C ENDBRANCH 51 57 ENDBRANCH 42 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11