REMARK Name = BDB038048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.528 -1.010 -2.895 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.393 -1.939 -2.825 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.282 -1.412 -1.884 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.707 -1.078 -0.507 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -2.131 -0.660 -0.484 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -2.624 -0.032 -1.808 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.017 -1.555 -3.561 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.978 -2.607 -4.464 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.383 -3.294 -5.178 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.731 -3.085 -4.778 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.591 -2.586 -4.263 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.693 -1.560 -3.402 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.880 -1.046 -3.041 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.278 -1.040 -3.160 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.895 -0.971 -3.963 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -6.961 1.481 2.269 0.00 0.00 +0.344 C ATOM 17 C LIG 1 -7.972 2.616 2.126 0.00 0.00 +0.270 C ATOM 18 O LIG 1 -8.123 3.458 3.012 0.00 0.00 -0.271 OA ATOM 19 N LIG 1 -8.710 2.595 0.948 0.00 0.00 -0.268 N ATOM 20 C LIG 1 -9.815 3.523 0.784 0.00 0.00 +0.138 C ATOM 21 C LIG 1 -8.376 1.671 -0.078 0.00 0.00 +0.078 A ATOM 22 C LIG 1 -7.197 0.924 0.023 0.00 0.00 +0.145 A ATOM 23 C LIG 1 -6.810 0.045 -0.994 0.00 0.00 +0.071 A ATOM 24 C LIG 1 -7.592 -0.122 -2.139 0.00 0.00 +0.036 A ATOM 25 C LIG 1 -8.793 0.597 -2.218 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -9.174 1.494 -1.212 0.00 0.00 +0.029 A ATOM 27 O LIG 1 -6.327 1.030 1.078 0.00 0.00 -0.468 OA BRANCH 16 31 ATOM 28 C LIG 1 -6.951 -1.958 3.925 0.00 0.00 +0.128 C ATOM 29 N LIG 1 -6.624 -0.744 3.221 0.00 0.00 -0.315 N ATOM 30 H LIG 1 -5.700 -0.644 2.819 0.00 0.00 +0.148 HD ATOM 31 C LIG 1 -7.540 0.281 3.034 0.00 0.00 +0.263 C ATOM 32 O LIG 1 -8.692 0.224 3.453 0.00 0.00 -0.271 OA ENDBRANCH 16 31 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -0.274 -1.975 0.600 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -1.001 -1.583 1.929 0.00 0.00 +0.028 C ATOM 35 C LIG 1 -0.668 -3.449 0.334 0.00 0.00 +0.028 C BRANCH 33 36 ATOM 36 C LIG 1 1.283 -1.853 0.912 0.00 0.00 +0.012 C ATOM 37 C LIG 1 2.272 -2.592 -0.018 0.00 0.00 +0.024 C ATOM 38 C LIG 1 3.199 -1.661 -0.800 0.00 0.00 +0.105 C ATOM 39 N LIG 1 3.959 -0.815 0.122 0.00 0.00 -0.330 N ATOM 40 C LIG 1 3.256 -0.291 1.301 0.00 0.00 +0.105 C ATOM 41 C LIG 1 1.740 -0.392 1.134 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 5.189 -0.274 -0.235 0.00 0.00 +0.030 A ATOM 43 C LIG 1 6.066 0.232 0.745 0.00 0.00 +0.037 A ATOM 44 C LIG 1 7.286 0.751 0.351 0.00 0.00 +0.051 A ATOM 45 C LIG 1 8.364 1.336 1.144 0.00 0.00 +0.255 C ATOM 46 N LIG 1 9.364 1.660 0.267 0.00 0.00 -0.222 N ATOM 47 C LIG 1 8.999 1.399 -1.026 0.00 0.00 +0.254 C ATOM 48 O LIG 1 9.622 1.602 -2.050 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 8.318 1.495 2.349 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 7.673 0.792 -0.972 0.00 0.00 +0.050 A ATOM 51 C LIG 1 6.861 0.311 -1.972 0.00 0.00 +0.015 A ATOM 52 C LIG 1 5.621 -0.223 -1.589 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 10.574 2.393 0.609 0.00 0.00 +0.171 C ATOM 54 C LIG 1 10.227 3.870 0.827 0.00 0.00 +0.240 C ATOM 55 O LIG 1 9.231 4.418 0.357 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 11.151 4.599 1.544 0.00 0.00 -0.255 N ATOM 57 H LIG 1 10.935 5.579 1.672 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 12.264 4.137 2.203 0.00 0.00 +0.219 C ATOM 59 O LIG 1 12.981 4.900 2.843 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 12.584 2.668 2.043 0.00 0.00 +0.098 C ATOM 61 C LIG 1 11.321 1.848 1.824 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 4 33 TORSDOF 8