REMARK Name = BDB038096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.510 -0.336 4.221 0.00 0.00 +0.147 A ATOM 2 C LIG 1 0.659 -0.531 5.300 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 1.144 -1.308 6.755 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.615 -0.043 5.162 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -1.055 0.587 4.057 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.195 0.732 3.038 0.00 0.00 +0.220 A ATOM 7 N LIG 1 1.073 0.282 3.103 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.613 1.377 1.885 0.00 0.00 -0.299 N ATOM 9 C LIG 1 -2.040 1.647 1.701 0.00 0.00 +0.114 C ATOM 10 C LIG 1 -2.587 0.771 0.566 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.870 1.100 -0.761 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -0.478 1.702 -0.552 0.00 0.00 +0.019 C ATOM 13 C LIG 1 0.204 1.144 0.695 0.00 0.00 +0.108 C BRANCH 10 14 ATOM 14 C LIG 1 -4.111 0.897 0.447 0.00 0.00 +0.234 C BRANCH 14 15 ATOM 15 O LIG 1 -4.454 2.252 0.132 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.677 2.606 0.612 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -6.881 2.208 0.064 0.00 0.00 +0.091 A ATOM 18 C LIG 1 -7.220 1.321 -1.054 0.00 0.00 +0.258 C ATOM 19 N LIG 1 -8.584 1.341 -1.180 0.00 0.00 -0.222 N ATOM 20 C LIG 1 -9.164 2.111 -0.210 0.00 0.00 +0.255 C ATOM 21 O LIG 1 -10.345 2.317 -0.003 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 -6.423 0.680 -1.709 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 -8.077 2.683 0.577 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -8.142 3.559 1.645 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -6.933 3.981 2.198 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.710 3.515 1.678 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 -9.364 0.465 -2.042 0.00 0.00 +0.171 C ATOM 28 C LIG 1 -9.427 -0.929 -1.408 0.00 0.00 +0.240 C ATOM 29 O LIG 1 -9.206 -1.154 -0.219 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 -9.816 -1.946 -2.251 0.00 0.00 -0.255 N ATOM 31 H LIG 1 -9.884 -2.865 -1.835 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 -9.957 -1.897 -3.617 0.00 0.00 +0.219 C ATOM 33 O LIG 1 -10.248 -2.904 -4.257 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 -9.798 -0.542 -4.271 0.00 0.00 +0.098 C ATOM 35 C LIG 1 -8.856 0.352 -3.478 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 2.837 -0.841 4.299 0.00 0.00 -0.298 N ATOM 37 H LIG 1 3.176 -0.762 5.253 0.00 0.00 +0.154 HD BRANCH 36 42 ATOM 38 N LIG 1 7.138 -0.873 0.583 0.00 0.00 -0.305 N ATOM 39 C LIG 1 6.070 -0.881 1.529 0.00 0.00 +0.052 A ATOM 40 C LIG 1 4.756 -0.725 1.072 0.00 0.00 +0.004 A ATOM 41 C LIG 1 3.680 -0.711 1.977 0.00 0.00 +0.033 A ATOM 42 C LIG 1 3.882 -0.821 3.354 0.00 0.00 +0.033 A ATOM 43 C LIG 1 5.194 -1.024 3.797 0.00 0.00 +0.025 A ATOM 44 C LIG 1 4.488 -0.578 -0.357 0.00 0.00 +0.061 A ATOM 45 C LIG 1 5.481 -0.592 -1.259 0.00 0.00 +0.186 A ATOM 46 C LIG 1 6.273 -1.046 2.903 0.00 0.00 +0.028 A ATOM 47 C LIG 1 6.905 -0.763 -0.789 0.00 0.00 +0.294 A ATOM 48 O LIG 1 7.808 -0.795 -1.630 0.00 0.00 -0.264 OA BRANCH 38 49 ATOM 49 C LIG 1 8.528 -1.034 1.010 0.00 0.00 +0.125 C BRANCH 49 50 ATOM 50 C LIG 1 8.934 -2.508 1.094 0.00 0.00 +0.021 C BRANCH 50 52 ATOM 51 C LIG 1 10.816 -4.116 1.569 0.00 0.00 +0.004 C ATOM 52 C LIG 1 10.388 -2.658 1.541 0.00 0.00 -0.002 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 38 49 BRANCH 45 53 ATOM 53 O LIG 1 5.332 -0.460 -2.625 0.00 0.00 -0.477 OA BRANCH 53 54 ATOM 54 C LIG 1 4.025 -0.296 -3.161 0.00 0.00 +0.324 C BRANCH 54 55 ATOM 55 C LIG 1 4.082 -0.153 -4.682 0.00 0.00 +0.250 C ATOM 56 N LIG 1 5.299 -0.476 -5.242 0.00 0.00 -0.316 N ATOM 57 H LIG 1 6.082 -0.571 -4.597 0.00 0.00 +0.148 HD ATOM 58 C LIG 1 5.567 -0.282 -6.642 0.00 0.00 +0.128 C ATOM 59 O LIG 1 3.103 0.200 -5.336 0.00 0.00 -0.272 OA ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 45 53 ENDBRANCH 36 42 ENDBRANCH 1 36 TORSDOF 13