REMARK Name = BDB060260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.232 -2.157 -0.894 0.00 0.00 +0.165 C ATOM 2 C LIG 1 -4.047 -1.488 -2.029 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.550 -1.043 -3.066 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.417 -1.351 -1.879 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.716 -1.157 -2.833 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.958 -0.239 -1.052 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -5.930 -0.516 0.471 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -6.011 -1.661 0.919 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -6.080 0.624 1.274 0.00 0.00 -0.286 N ATOM 10 C LIG 1 -4.886 1.399 1.657 0.00 0.00 +0.165 C ATOM 11 C LIG 1 -4.468 0.795 2.992 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -5.799 0.499 3.662 0.00 0.00 +0.186 C ATOM 13 F LIG 1 -5.715 -0.671 4.339 0.00 0.00 -0.244 F ATOM 14 C LIG 1 -3.672 1.581 0.733 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -3.408 0.835 -0.201 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -2.859 2.642 1.048 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -3.170 3.348 1.715 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -1.683 3.004 0.252 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -0.945 4.116 1.028 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -1.501 4.707 1.960 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 0.314 4.489 0.680 0.00 0.00 -0.300 N ATOM 22 H LIG 1 0.711 5.177 1.315 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 1.287 3.822 -0.209 0.00 0.00 +0.187 C ATOM 24 C LIG 1 2.449 3.377 0.697 0.00 0.00 +0.236 C ATOM 25 O LIG 1 2.865 4.105 1.603 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 3.083 2.193 0.484 0.00 0.00 -0.305 N ATOM 27 H LIG 1 3.822 2.023 1.156 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 2.748 1.125 -0.458 0.00 0.00 +0.200 C ATOM 29 C LIG 1 3.981 0.309 -0.854 0.00 0.00 +0.231 C ATOM 30 O LIG 1 4.152 -0.108 -1.997 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 4.831 0.004 0.188 0.00 0.00 -0.303 N ATOM 32 H LIG 1 4.481 0.062 1.140 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 6.059 -0.776 0.003 0.00 0.00 +0.159 C ATOM 34 C LIG 1 6.131 -1.765 1.180 0.00 0.00 +0.234 C ATOM 35 O LIG 1 6.004 -1.365 2.345 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 6.265 -3.106 0.995 0.00 0.00 -0.302 N ATOM 37 H LIG 1 6.306 -3.600 1.879 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 6.097 -3.934 -0.202 0.00 0.00 +0.159 C ATOM 39 C LIG 1 4.717 -3.821 -0.874 0.00 0.00 +0.032 C ATOM 40 C LIG 1 3.534 -4.372 -0.062 0.00 0.00 +0.004 C ATOM 41 C LIG 1 3.228 -3.592 1.221 0.00 0.00 +0.023 C ATOM 42 C LIG 1 1.790 -3.782 1.714 0.00 0.00 +0.145 C ATOM 43 N LIG 1 0.817 -3.140 0.857 0.00 0.00 -0.251 N ATOM 44 N LIG 1 0.865 -1.812 0.647 0.00 0.00 -0.065 NA ATOM 45 N LIG 1 -0.100 -1.514 -0.210 0.00 0.00 -0.134 NA ATOM 46 C LIG 1 -0.765 -2.673 -0.526 0.00 0.00 +0.085 A ATOM 47 C LIG 1 -0.166 -3.727 0.124 0.00 0.00 +0.133 A ATOM 48 C LIG 1 -6.814 0.396 2.523 0.00 0.00 +0.145 C ATOM 49 C LIG 1 -1.902 -2.672 -1.483 0.00 0.00 +0.090 C ENDROOT BRANCH 1 52 ATOM 50 C LIG 1 -4.887 -4.628 1.483 0.00 0.00 +0.109 C ATOM 51 C LIG 1 -3.808 -3.715 0.961 0.00 0.00 +0.211 C ATOM 52 N LIG 1 -4.051 -3.229 -0.304 0.00 0.00 -0.304 N ATOM 53 H LIG 1 -5.041 -3.142 -0.516 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -2.812 -3.455 1.626 0.00 0.00 -0.276 OA ENDBRANCH 1 52 BRANCH 38 55 ATOM 55 C LIG 1 7.274 -3.755 -1.188 0.00 0.00 +0.231 C ATOM 56 O LIG 1 8.140 -2.891 -1.074 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 7.349 -4.645 -2.220 0.00 0.00 -0.328 N ATOM 58 H LIG 1 6.624 -5.306 -2.458 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 8.102 -4.504 -2.886 0.00 0.00 +0.145 HD ENDBRANCH 38 55 BRANCH 23 60 ATOM 60 C LIG 1 1.820 4.834 -1.254 0.00 0.00 +0.141 C ATOM 61 C LIG 1 2.773 4.225 -2.274 0.00 0.00 +0.040 C BRANCH 60 62 ATOM 62 O LIG 1 0.717 5.388 -1.989 0.00 0.00 -0.390 OA ATOM 63 H LIG 1 1.051 6.165 -2.467 0.00 0.00 +0.210 HD ENDBRANCH 60 62 ENDBRANCH 23 60 BRANCH 6 64 ATOM 64 C LIG 1 -7.441 0.006 -1.392 0.00 0.00 +0.152 C BRANCH 64 65 ATOM 65 C LIG 1 -7.592 0.611 -2.756 0.00 0.00 +0.307 C ATOM 66 O LIG 1 -6.796 0.516 -3.674 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -8.776 1.228 -2.924 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -8.774 1.525 -3.859 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 6 64 BRANCH 18 69 ATOM 69 C LIG 1 -2.037 3.414 -1.190 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 -3.056 4.548 -1.318 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 -4.468 4.110 -1.020 0.00 0.00 +0.305 C ATOM 72 O LIG 1 -5.089 4.430 -0.017 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 -5.005 3.288 -1.950 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 -4.395 3.042 -2.675 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 18 69 BRANCH 33 75 ATOM 75 C LIG 1 7.286 0.144 -0.071 0.00 0.00 +0.043 C BRANCH 75 76 ATOM 76 C LIG 1 7.479 1.069 1.132 0.00 0.00 +0.123 C BRANCH 76 77 ATOM 77 C LIG 1 8.594 2.052 0.894 0.00 0.00 +0.305 C ATOM 78 O LIG 1 9.097 2.360 -0.173 0.00 0.00 -0.251 OA BRANCH 77 79 ATOM 79 O LIG 1 8.997 2.643 2.035 0.00 0.00 -0.481 OA ATOM 80 H LIG 1 9.704 3.257 1.747 0.00 0.00 +0.295 HD ENDBRANCH 77 79 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 33 75 TORSDOF 15