REMARK Name = BDB038046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.448 0.229 -0.484 0.00 0.00 -0.295 N ATOM 2 C LIG 1 -0.093 -0.254 -0.794 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.160 -0.200 -2.315 0.00 0.00 +0.149 C ATOM 4 O LIG 1 -0.793 -1.021 -3.041 0.00 0.00 -0.372 OA ATOM 5 C LIG 1 -2.100 -1.076 -2.451 0.00 0.00 +0.179 C ATOM 6 C LIG 1 -2.435 0.126 -1.561 0.00 0.00 +0.136 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.605 0.162 2.381 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.715 -0.099 3.412 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.192 -0.258 5.056 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -1.399 -0.250 3.048 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -0.961 -0.158 1.777 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.871 0.099 0.824 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.174 0.265 1.106 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -4.980 0.352 2.684 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.273 -0.309 3.396 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.845 0.758 0.963 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.633 1.631 -0.252 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -11.612 1.955 -0.927 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.333 2.027 -0.553 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -9.125 2.875 -1.717 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.217 1.624 0.237 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.431 0.811 1.356 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.346 0.398 2.150 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.029 0.764 1.839 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.834 1.599 0.737 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.907 2.018 -0.060 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.787 0.389 1.702 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -12.159 0.410 1.203 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.456 -0.434 2.309 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -16.095 -0.470 1.194 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -14.660 -0.377 1.250 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -14.176 0.216 0.580 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -13.956 -0.718 2.385 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -14.468 -1.235 3.375 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 3 35 ATOM 35 C LIG 1 1.569 -0.690 -2.738 0.00 0.00 +0.117 C BRANCH 35 36 ATOM 36 N LIG 1 2.683 0.269 -2.589 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 3.835 -0.115 -3.438 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.885 -1.026 -2.762 0.00 0.00 +0.120 C ATOM 39 N LIG 1 5.418 -0.410 -1.531 0.00 0.00 -0.327 N ATOM 40 C LIG 1 4.627 0.702 -0.977 0.00 0.00 +0.120 C ATOM 41 C LIG 1 3.113 0.438 -1.181 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 6.740 -0.620 -1.166 0.00 0.00 +0.031 A ATOM 43 C LIG 1 7.480 0.346 -0.460 0.00 0.00 +0.037 A ATOM 44 C LIG 1 8.795 0.070 -0.129 0.00 0.00 +0.051 A ATOM 45 C LIG 1 9.787 0.889 0.563 0.00 0.00 +0.255 C ATOM 46 N LIG 1 10.933 0.143 0.637 0.00 0.00 -0.222 N ATOM 47 C LIG 1 10.778 -1.068 0.023 0.00 0.00 +0.254 C ATOM 48 O LIG 1 11.590 -1.962 -0.117 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 9.590 2.026 0.944 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.402 -1.121 -0.461 0.00 0.00 +0.050 A ATOM 51 C LIG 1 8.726 -2.109 -1.138 0.00 0.00 +0.015 A ATOM 52 C LIG 1 7.392 -1.846 -1.482 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 12.168 0.636 1.230 0.00 0.00 +0.171 C ATOM 54 C LIG 1 12.650 -0.341 2.301 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.960 -0.653 3.271 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.881 -0.916 2.105 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.163 -1.584 2.809 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.590 -0.991 0.933 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.553 -1.747 0.830 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.105 -0.151 -0.224 0.00 0.00 +0.098 C ATOM 61 C LIG 1 13.255 1.023 0.230 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 3 35 TORSDOF 10