REMARK Name = BDB038154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.534 4.081 1.017 0.00 0.00 +0.147 A ATOM 2 C LIG 1 2.349 5.338 1.578 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 3.532 6.128 2.544 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 1.154 5.953 1.300 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.192 5.399 0.540 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.424 4.177 0.033 0.00 0.00 +0.220 A ATOM 7 N LIG 1 1.567 3.509 0.266 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.586 3.564 -0.709 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -1.467 4.506 -1.416 0.00 0.00 +0.139 C ATOM 10 C LIG 1 -2.667 3.767 -2.048 0.00 0.00 +0.133 C ATOM 11 C LIG 1 -3.796 3.517 -1.052 0.00 0.00 +0.039 C ATOM 12 O LIG 1 -2.299 2.576 -2.765 0.00 0.00 -0.367 OA ATOM 13 C LIG 1 -1.365 1.693 -2.114 0.00 0.00 +0.173 C ATOM 14 C LIG 1 -0.144 2.447 -1.553 0.00 0.00 +0.143 C BRANCH 13 15 ATOM 15 C LIG 1 -2.006 0.787 -1.046 0.00 0.00 +0.262 C BRANCH 15 16 ATOM 16 O LIG 1 -3.040 0.007 -1.659 0.00 0.00 -0.489 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.021 -0.476 -0.835 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -5.212 -0.815 -1.487 0.00 0.00 +0.059 A ATOM 19 C LIG 1 -6.249 -1.293 -0.712 0.00 0.00 +0.053 A ATOM 20 C LIG 1 -7.604 -1.695 -1.084 0.00 0.00 +0.255 C ATOM 21 N LIG 1 -8.226 -2.094 0.070 0.00 0.00 -0.222 N ATOM 22 C LIG 1 -7.413 -1.933 1.159 0.00 0.00 +0.255 C ATOM 23 O LIG 1 -7.659 -2.135 2.334 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 -8.050 -1.637 -2.213 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 -6.131 -1.445 0.656 0.00 0.00 +0.050 A ATOM 26 C LIG 1 -4.961 -1.145 1.323 0.00 0.00 +0.017 A ATOM 27 C LIG 1 -3.890 -0.663 0.557 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 28 C LIG 1 -9.639 -2.425 0.179 0.00 0.00 +0.171 C ATOM 29 C LIG 1 -10.467 -1.139 0.036 0.00 0.00 +0.240 C ATOM 30 O LIG 1 -10.034 -0.019 0.299 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 -11.781 -1.316 -0.339 0.00 0.00 -0.255 N ATOM 32 H LIG 1 -12.340 -0.474 -0.408 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 -12.417 -2.489 -0.670 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -13.612 -2.500 -0.950 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -11.591 -3.755 -0.589 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -10.116 -3.467 -0.830 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 8 BRANCH 1 37 ATOM 37 N LIG 1 3.744 3.388 1.290 0.00 0.00 -0.298 N ATOM 38 H LIG 1 4.513 4.049 1.377 0.00 0.00 +0.154 HD BRANCH 37 46 ATOM 39 C LIG 1 7.998 -0.856 0.215 0.00 0.00 +0.186 A ATOM 40 C LIG 1 7.083 -1.968 -0.238 0.00 0.00 +0.294 A ATOM 41 O LIG 1 7.601 -3.005 -0.662 0.00 0.00 -0.264 OA ATOM 42 N LIG 1 5.697 -1.782 -0.137 0.00 0.00 -0.303 N ATOM 43 C LIG 1 5.150 -0.505 0.238 0.00 0.00 +0.053 A ATOM 44 C LIG 1 6.025 0.529 0.601 0.00 0.00 +0.004 A ATOM 45 C LIG 1 5.536 1.803 0.950 0.00 0.00 +0.033 A ATOM 46 C LIG 1 4.168 2.099 0.924 0.00 0.00 +0.033 A ATOM 47 C LIG 1 3.301 1.059 0.603 0.00 0.00 +0.025 A ATOM 48 C LIG 1 3.779 -0.215 0.254 0.00 0.00 +0.028 A ATOM 49 C LIG 1 7.466 0.308 0.618 0.00 0.00 +0.061 A BRANCH 42 50 ATOM 50 C LIG 1 4.814 -2.909 -0.516 0.00 0.00 +0.085 C ATOM 51 C LIG 1 4.840 -3.174 -2.022 0.00 0.00 +0.030 C ATOM 52 C LIG 1 5.095 -4.189 0.285 0.00 0.00 +0.030 C ENDBRANCH 42 50 BRANCH 39 53 ATOM 53 O LIG 1 9.347 -1.155 0.176 0.00 0.00 -0.477 OA BRANCH 53 54 ATOM 54 C LIG 1 10.281 -0.270 0.768 0.00 0.00 +0.324 C BRANCH 54 58 ATOM 55 C LIG 1 10.470 -2.688 2.502 0.00 0.00 +0.128 C ATOM 56 N LIG 1 10.417 -1.341 3.023 0.00 0.00 -0.316 N ATOM 57 H LIG 1 10.294 -1.217 4.021 0.00 0.00 +0.148 HD ATOM 58 C LIG 1 10.230 -0.197 2.297 0.00 0.00 +0.250 C ATOM 59 O LIG 1 10.049 0.871 2.885 0.00 0.00 -0.272 OA ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 39 53 ENDBRANCH 37 46 ENDBRANCH 1 37 TORSDOF 11