REMARK Name = BDB013784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.299 -1.120 -0.557 0.00 0.00 -0.030 A ATOM 2 C LIG 1 2.394 0.278 -0.515 0.00 0.00 +0.006 A ATOM 3 C LIG 1 1.320 1.053 -0.066 0.00 0.00 +0.013 A ATOM 4 C LIG 1 0.143 0.436 0.370 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.048 -0.961 0.370 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.123 -1.730 -0.089 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.039 1.282 0.686 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -1.914 0.796 1.643 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -1.686 -0.071 2.112 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -1.232 2.322 0.066 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.311 1.185 1.571 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -4.051 0.407 0.473 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -5.395 0.155 0.981 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -6.271 -0.554 0.189 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -5.899 -0.810 -0.963 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -5.542 0.709 2.327 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -4.101 0.843 2.832 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -6.255 2.072 2.367 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.505 2.641 1.142 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.115 2.203 0.315 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.536 2.614 3.433 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.998 4.001 1.006 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -7.663 4.147 -0.352 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -7.031 4.826 -1.416 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -7.676 4.901 -2.662 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.915 4.295 -2.863 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.534 3.610 -1.818 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.707 5.531 -1.233 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -4.940 5.051 -0.003 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -8.914 3.537 -0.570 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.860 5.017 1.213 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -7.736 -0.939 0.659 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 -8.469 -1.312 -0.575 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -8.805 -0.534 -1.131 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -8.150 -2.452 -1.301 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -7.403 -3.338 -0.887 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -8.855 -2.546 -2.676 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -10.240 -3.156 -2.462 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -8.090 -3.411 -3.606 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -7.777 -4.225 -3.062 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -6.891 -2.726 -4.093 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -7.992 -1.916 1.875 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.556 -1.115 3.081 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -9.097 -2.985 1.623 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -6.724 -2.683 2.295 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 3.400 -1.944 -1.175 0.00 0.00 +0.143 C BRANCH 46 48 ATOM 47 C LIG 1 5.865 -2.002 -0.636 0.00 0.00 +0.241 C ATOM 48 N LIG 1 4.528 -2.266 -0.300 0.00 0.00 -0.292 N ATOM 49 O LIG 1 6.788 -2.611 -0.078 0.00 0.00 -0.273 OA BRANCH 47 52 ATOM 50 C LIG 1 6.798 0.874 -0.160 0.00 0.00 +0.237 C ATOM 51 N LIG 1 7.223 -0.025 -1.125 0.00 0.00 -0.284 N ATOM 52 C LIG 1 6.196 -0.926 -1.717 0.00 0.00 +0.193 C ATOM 53 C LIG 1 6.625 -1.567 -3.049 0.00 0.00 -0.015 A ATOM 54 C LIG 1 7.746 -1.087 -3.756 0.00 0.00 -0.040 A ATOM 55 C LIG 1 8.078 -1.609 -5.016 0.00 0.00 +0.004 A ATOM 56 C LIG 1 7.322 -2.634 -5.576 0.00 0.00 +0.000 A ATOM 57 C LIG 1 6.227 -3.139 -4.883 0.00 0.00 +0.000 A ATOM 58 C LIG 1 8.610 -0.015 -3.147 0.00 0.00 +0.054 C ATOM 59 C LIG 1 5.884 -2.611 -3.632 0.00 0.00 +0.006 A ATOM 60 C LIG 1 8.585 -0.158 -1.629 0.00 0.00 +0.113 C ATOM 61 O LIG 1 5.596 0.949 0.130 0.00 0.00 -0.274 OA BRANCH 50 62 ATOM 62 C LIG 1 7.823 1.782 0.588 0.00 0.00 +0.164 C BRANCH 62 64 ATOM 63 C LIG 1 6.976 4.004 -0.133 0.00 0.00 +0.230 C ATOM 64 N LIG 1 7.106 3.040 0.848 0.00 0.00 -0.302 N ATOM 65 H LIG 1 6.323 3.003 1.497 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 7.608 3.979 -1.182 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 C LIG 1 5.891 5.067 0.196 0.00 0.00 +0.137 C ATOM 68 C LIG 1 5.854 6.197 -0.824 0.00 0.00 +0.034 C BRANCH 67 70 ATOM 69 C LIG 1 7.234 6.264 1.868 0.00 0.00 +0.101 C ATOM 70 N LIG 1 6.000 5.529 1.601 0.00 0.00 -0.309 NA ATOM 71 H LIG 1 5.212 6.150 1.799 0.00 0.00 +0.122 HD ENDBRANCH 67 70 ENDBRANCH 63 67 ENDBRANCH 62 64 BRANCH 62 72 ATOM 72 C LIG 1 8.370 1.151 1.915 0.00 0.00 -0.011 C ATOM 73 C LIG 1 9.294 2.171 2.620 0.00 0.00 +0.013 C ATOM 74 C LIG 1 7.241 0.762 2.893 0.00 0.00 +0.013 C ATOM 75 C LIG 1 9.201 -0.117 1.641 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 50 62 ENDBRANCH 47 52 BRANCH 48 76 ATOM 76 C LIG 1 4.245 -3.228 0.795 0.00 0.00 +0.078 C ATOM 77 C LIG 1 4.762 -2.720 2.145 0.00 0.00 +0.028 C BRANCH 76 78 ATOM 78 C LIG 1 4.748 -4.655 0.468 0.00 0.00 +0.060 C BRANCH 78 79 ATOM 79 C LIG 1 3.762 -5.712 0.902 0.00 0.00 -0.010 A ATOM 80 C LIG 1 3.827 -6.282 2.176 0.00 0.00 +0.127 A ATOM 81 F LIG 1 4.793 -5.908 3.026 0.00 0.00 -0.205 F ATOM 82 C LIG 1 2.904 -7.240 2.591 0.00 0.00 +0.038 A ATOM 83 C LIG 1 1.893 -7.644 1.722 0.00 0.00 +0.003 A ATOM 84 C LIG 1 1.815 -7.090 0.444 0.00 0.00 +0.000 A ATOM 85 C LIG 1 2.744 -6.130 0.034 0.00 0.00 +0.006 A ENDBRANCH 78 79 ENDBRANCH 76 78 ENDBRANCH 48 76 ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 20