REMARK Name = BDB038027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.014 -1.440 -2.455 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.692 -1.614 -3.068 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.227 -2.466 -2.163 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.348 -1.991 -0.763 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.022 -1.876 -0.210 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.018 -1.033 -1.043 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.032 0.241 -3.461 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.784 0.513 -4.800 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.920 1.284 -5.837 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.568 0.102 -5.284 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.646 -0.532 -4.536 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.936 -0.754 -3.244 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.101 -0.366 -2.692 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.281 0.640 -2.908 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.013 0.519 -3.601 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 7.546 0.227 3.504 0.00 0.00 +0.152 C ATOM 17 N LIG 1 8.413 0.228 2.336 0.00 0.00 -0.310 N ATOM 18 C LIG 1 7.840 0.343 1.036 0.00 0.00 +0.052 A ATOM 19 C LIG 1 8.679 0.326 -0.080 0.00 0.00 +0.002 A ATOM 20 C LIG 1 8.142 0.429 -1.374 0.00 0.00 +0.033 A ATOM 21 C LIG 1 6.760 0.523 -1.589 0.00 0.00 +0.033 A ATOM 22 C LIG 1 5.933 0.569 -0.467 0.00 0.00 +0.025 A ATOM 23 C LIG 1 10.120 0.192 0.095 0.00 0.00 +0.039 A ATOM 24 C LIG 1 10.683 0.064 1.306 0.00 0.00 +0.102 A ATOM 25 C LIG 1 6.461 0.475 0.829 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.789 0.072 2.533 0.00 0.00 +0.273 A ATOM 27 O LIG 1 10.278 -0.055 3.658 0.00 0.00 -0.266 OA BRANCH 24 28 ATOM 28 N LIG 1 12.037 -0.075 1.433 0.00 0.00 -0.266 N ATOM 29 C LIG 1 13.094 -0.098 0.592 0.00 0.00 +0.221 C ATOM 30 O LIG 1 13.200 -0.008 -0.609 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 14.061 -0.274 1.779 0.00 0.00 +0.115 C ATOM 32 C LIG 1 12.797 -0.197 2.664 0.00 0.00 +0.123 C ENDBRANCH 24 28 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -1.119 -0.740 -0.693 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -1.533 -0.332 0.743 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -2.454 0.901 0.719 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -3.862 0.591 0.200 0.00 0.00 +0.105 C ATOM 37 N LIG 1 -4.450 -0.543 0.941 0.00 0.00 -0.330 N ATOM 38 C LIG 1 -3.621 -1.762 0.955 0.00 0.00 +0.105 C ATOM 39 C LIG 1 -2.240 -1.449 1.525 0.00 0.00 +0.024 C BRANCH 37 40 ATOM 40 C LIG 1 -5.834 -0.703 0.721 0.00 0.00 +0.030 A ATOM 41 C LIG 1 -6.710 0.350 1.055 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -8.066 0.179 0.847 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -9.184 1.093 1.074 0.00 0.00 +0.255 C ATOM 44 N LIG 1 -10.322 0.418 0.730 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -10.033 -0.830 0.243 0.00 0.00 +0.254 C ATOM 46 O LIG 1 -10.790 -1.681 -0.184 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -9.066 2.238 1.464 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -8.585 -0.990 0.335 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -7.778 -2.054 0.001 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -6.399 -1.899 0.202 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 -11.659 0.993 0.665 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -11.746 1.893 -0.574 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -11.150 1.667 -1.625 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -12.584 2.971 -0.464 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -12.711 3.499 -1.318 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -12.629 3.765 0.650 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -13.037 4.923 0.579 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -12.055 3.188 1.921 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -12.140 1.669 1.952 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8