REMARK Name = BDB037948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.767 -0.575 -2.874 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.591 -0.145 -1.486 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.249 -0.665 -0.915 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.936 -0.237 -1.686 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.665 -0.178 -3.136 0.00 0.00 +0.104 C ATOM 6 C LIG 1 0.573 -0.972 -3.618 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.271 -1.326 -2.930 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.382 -2.094 -4.082 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.865 -2.770 -4.630 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.218 -2.316 -4.775 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.022 -1.834 -4.393 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.979 -1.096 -3.271 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.077 -0.832 -2.540 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.449 -1.033 -2.194 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.078 -1.829 -2.211 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.723 1.139 2.496 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.792 2.268 2.884 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.088 2.993 3.836 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.632 2.445 2.131 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.748 3.544 2.485 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.294 1.589 1.044 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.158 0.542 0.710 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.846 -0.320 -0.356 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.668 -0.172 -1.103 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.830 0.895 -0.778 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.130 1.758 0.285 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.393 0.345 1.464 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.871 1.024 3.263 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 11.856 0.087 2.869 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 14.236 -0.745 3.359 0.00 0.00 +0.089 C ATOM 31 C LIG 1 13.068 0.099 3.800 0.00 0.00 +0.167 C ATOM 32 O LIG 1 13.106 0.711 4.865 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -2.174 -0.939 -1.284 0.00 0.00 +0.074 C ATOM 34 C LIG 1 -3.459 -0.180 -1.716 0.00 0.00 +0.124 C ATOM 35 N LIG 1 -4.684 -0.825 -1.195 0.00 0.00 -0.328 N ATOM 36 C LIG 1 -4.572 -2.187 -0.668 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -3.653 -3.016 -1.563 0.00 0.00 +0.020 C ATOM 38 C LIG 1 -2.251 -2.416 -1.725 0.00 0.00 +0.022 C BRANCH 35 39 ATOM 39 C LIG 1 -5.809 -0.043 -0.945 0.00 0.00 +0.030 A ATOM 40 C LIG 1 -6.725 -0.358 0.075 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -7.826 0.460 0.264 0.00 0.00 +0.051 A ATOM 42 C LIG 1 -8.908 0.380 1.244 0.00 0.00 +0.255 C ATOM 43 N LIG 1 -9.723 1.457 1.018 0.00 0.00 -0.222 N ATOM 44 C LIG 1 -9.297 2.192 -0.055 0.00 0.00 +0.254 C ATOM 45 O LIG 1 -9.797 3.185 -0.551 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 -9.019 -0.501 2.075 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 -8.063 1.566 -0.525 0.00 0.00 +0.050 A ATOM 48 C LIG 1 -7.208 1.920 -1.542 0.00 0.00 +0.015 A ATOM 49 C LIG 1 -6.084 1.105 -1.741 0.00 0.00 +0.024 A BRANCH 43 50 ATOM 50 C LIG 1 -10.975 1.717 1.711 0.00 0.00 +0.171 C ATOM 51 C LIG 1 -12.028 0.696 1.270 0.00 0.00 +0.240 C ATOM 52 O LIG 1 -12.021 0.133 0.177 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -13.067 0.495 2.151 0.00 0.00 -0.255 N ATOM 54 H LIG 1 -13.787 -0.146 1.848 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 -13.261 1.076 3.380 0.00 0.00 +0.219 C ATOM 56 O LIG 1 -14.278 0.854 4.031 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 -12.205 2.054 3.843 0.00 0.00 +0.098 C ATOM 58 C LIG 1 -10.848 1.734 3.233 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 35 39 ENDBRANCH 4 33 TORSDOF 9