REMARK Name = BDB038206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.377 2.424 0.452 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.353 2.922 1.375 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.769 1.896 1.551 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.208 0.530 1.960 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.788 0.068 0.888 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.916 1.088 0.721 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.572 3.890 -0.384 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.259 5.237 -0.476 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.415 6.454 -0.851 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.953 5.572 -0.215 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.004 4.675 0.112 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.360 3.381 0.159 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.621 2.979 -0.085 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.909 3.474 -0.634 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.558 4.163 -0.267 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.407 -0.628 -0.066 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.611 -1.862 -0.415 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.202 -2.943 -0.463 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.234 -1.732 -0.642 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.612 -0.438 -0.682 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.371 0.692 -0.347 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.791 1.975 -0.337 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.442 2.170 -0.652 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.709 1.054 -1.046 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.278 -0.228 -1.058 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.786 0.559 -0.020 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.444 -2.961 -0.882 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.574 -3.991 0.252 0.00 0.00 +0.030 C ATOM 29 C LIG 1 7.753 -3.584 -2.245 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.747 -0.849 0.189 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.580 0.201 0.643 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.842 2.798 -0.972 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.212 1.893 -0.041 0.00 0.00 -0.316 N ATOM 34 H LIG 1 14.790 1.496 0.688 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.064 1.210 -0.412 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.480 1.425 -1.470 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 -1.288 -0.530 2.259 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -2.115 -0.914 1.108 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 -3.343 -0.087 1.011 0.00 0.00 +0.092 C ATOM 40 C LIG 1 -4.158 -1.392 0.773 0.00 0.00 -0.001 C ATOM 41 C LIG 1 -4.352 -1.729 -0.715 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -5.470 -2.757 -0.876 0.00 0.00 +0.106 C ATOM 43 N LIG 1 -6.745 -2.203 -0.391 0.00 0.00 -0.329 N ATOM 44 C LIG 1 -6.668 -1.234 0.716 0.00 0.00 +0.106 C ATOM 45 C LIG 1 -5.449 -1.530 1.589 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -2.951 -2.084 1.464 0.00 0.00 +0.092 C BRANCH 43 47 ATOM 47 C LIG 1 -7.952 -2.829 -0.686 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -9.215 -2.226 -0.634 0.00 0.00 +0.070 A ATOM 49 C LIG 1 -9.667 -0.839 -0.375 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -11.038 -0.844 -0.384 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.528 -2.058 -0.756 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -12.685 -2.395 -0.928 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -8.962 0.141 -0.216 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -10.380 -2.944 -0.909 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -10.391 -4.275 -1.273 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -9.160 -4.903 -1.366 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -7.975 -4.192 -1.081 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 -11.880 0.338 -0.277 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -11.796 1.149 -1.576 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -11.486 0.669 -2.665 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -12.167 2.471 -1.482 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -12.094 3.010 -2.335 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -12.433 3.190 -0.342 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -12.629 4.401 -0.386 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -12.523 2.404 0.945 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -11.564 1.223 0.926 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11