REMARK Name = BDB064922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.877 -0.754 0.468 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 -0.875 -1.703 -0.653 0.00 0.00 +0.087 C ATOM 3 C LIG 1 0.514 -2.280 -0.891 0.00 0.00 +0.047 C ATOM 4 C LIG 1 1.496 -1.186 -1.318 0.00 0.00 +0.121 C ATOM 5 C LIG 1 1.073 0.193 -0.802 0.00 0.00 +0.047 C ATOM 6 C LIG 1 0.327 0.090 0.526 0.00 0.00 +0.087 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.137 0.005 0.520 0.00 0.00 +0.125 C BRANCH 7 8 ATOM 8 C LIG 1 -2.454 0.574 1.917 0.00 0.00 +0.246 C BRANCH 8 9 ATOM 9 O LIG 1 -3.722 1.243 1.927 0.00 0.00 -0.473 OA BRANCH 9 13 ATOM 10 C LIG 1 -6.845 -0.329 2.163 0.00 0.00 +0.153 A ATOM 11 O LIG 1 -5.964 -1.352 2.358 0.00 0.00 -0.355 OA ATOM 12 N LIG 1 -4.675 -0.871 2.279 0.00 0.00 -0.040 NA ATOM 13 C LIG 1 -4.798 0.438 2.066 0.00 0.00 +0.255 A ATOM 14 C LIG 1 -6.141 0.844 1.996 0.00 0.00 +0.115 A BRANCH 10 15 ATOM 15 C LIG 1 -8.287 -0.718 2.157 0.00 0.00 +0.146 C BRANCH 15 18 ATOM 16 C LIG 1 -9.021 -0.360 -1.647 0.00 0.00 +0.164 C ATOM 17 N LIG 1 -8.570 -0.858 -0.334 0.00 0.00 -0.287 N ATOM 18 C LIG 1 -8.892 -0.205 0.839 0.00 0.00 +0.227 C ATOM 19 O LIG 1 -9.675 0.748 0.813 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -7.610 -1.949 -0.497 0.00 0.00 +0.140 C ATOM 21 C LIG 1 -7.654 -2.297 -1.985 0.00 0.00 +0.134 C ATOM 22 C LIG 1 -8.013 -0.961 -2.633 0.00 0.00 +0.065 C BRANCH 16 25 ATOM 23 N LIG 1 -11.362 -0.759 -0.968 0.00 0.00 -0.307 N ATOM 24 H LIG 1 -11.088 -0.231 -0.144 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -10.476 -0.747 -2.027 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -10.841 -0.892 -3.192 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -12.742 -1.175 -1.110 0.00 0.00 +0.100 C ATOM 28 C LIG 1 -12.993 -2.417 -0.249 0.00 0.00 +0.033 C BRANCH 27 32 ATOM 29 C LIG 1 -15.594 1.945 -0.115 0.00 0.00 -0.010 A ATOM 30 C LIG 1 -15.583 1.363 -1.387 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -14.647 0.374 -1.706 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -13.704 -0.056 -0.762 0.00 0.00 -0.027 A ATOM 33 C LIG 1 -13.704 0.550 0.504 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -14.637 1.539 0.824 0.00 0.00 +0.009 A BRANCH 29 37 ATOM 35 C LIG 1 -18.812 1.655 -0.122 0.00 0.00 +0.067 C ATOM 36 C LIG 1 -17.994 2.850 0.220 0.00 0.00 +0.053 A ATOM 37 C LIG 1 -16.606 2.942 0.228 0.00 0.00 +0.042 A ATOM 38 S LIG 1 -16.140 4.527 0.707 0.00 0.00 -0.075 S ATOM 39 C LIG 1 -17.792 4.953 0.859 0.00 0.00 +0.156 A ATOM 40 N LIG 1 -18.663 4.008 0.583 0.00 0.00 -0.252 NA ENDBRANCH 29 37 ENDBRANCH 27 32 ENDBRANCH 23 27 ENDBRANCH 16 25 BRANCH 21 41 ATOM 41 O LIG 1 -8.673 -3.252 -2.255 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -8.424 -4.088 -1.828 0.00 0.00 +0.210 HD ENDBRANCH 21 41 ENDBRANCH 15 18 BRANCH 15 43 ATOM 43 C LIG 1 -9.033 -0.178 3.408 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -10.474 -0.711 3.467 0.00 0.00 +0.008 C ATOM 45 C LIG 1 -8.335 -0.563 4.723 0.00 0.00 +0.008 C ENDBRANCH 15 43 ENDBRANCH 10 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 46 ATOM 46 O LIG 1 2.788 -1.524 -0.795 0.00 0.00 -0.373 OA BRANCH 46 47 ATOM 47 C LIG 1 3.930 -1.127 -1.584 0.00 0.00 +0.126 C ATOM 48 C LIG 1 4.499 -2.194 -2.546 0.00 0.00 +0.076 C ATOM 49 C LIG 1 5.915 -1.676 -2.190 0.00 0.00 +0.180 C ATOM 50 C LIG 1 5.291 -1.184 -0.857 0.00 0.00 +0.076 C BRANCH 49 51 ATOM 51 O LIG 1 6.430 -0.698 -3.123 0.00 0.00 -0.473 OA BRANCH 51 52 ATOM 52 C LIG 1 7.289 0.233 -2.598 0.00 0.00 +0.217 A ATOM 53 N LIG 1 6.816 1.491 -2.601 0.00 0.00 -0.221 NA ATOM 54 C LIG 1 7.646 2.426 -2.111 0.00 0.00 +0.116 A ATOM 55 C LIG 1 8.913 2.153 -1.615 0.00 0.00 +0.043 A ATOM 56 C LIG 1 9.398 0.836 -1.597 0.00 0.00 +0.037 A ATOM 57 C LIG 1 8.548 -0.137 -2.131 0.00 0.00 +0.090 A BRANCH 56 58 ATOM 58 N LIG 1 10.678 0.572 -1.152 0.00 0.00 -0.321 N ATOM 59 C LIG 1 11.310 -0.770 -1.113 0.00 0.00 +0.091 C ATOM 60 C LIG 1 12.820 -0.582 -1.476 0.00 0.00 +0.127 C ATOM 61 N LIG 1 13.488 0.344 -0.523 0.00 0.00 -0.324 N ATOM 62 C LIG 1 12.707 1.565 -0.184 0.00 0.00 +0.127 C ATOM 63 C LIG 1 11.140 -1.185 0.358 0.00 0.00 +0.026 C ATOM 64 C LIG 1 11.049 0.135 1.134 0.00 0.00 +0.026 C ATOM 65 C LIG 1 11.207 1.232 0.069 0.00 0.00 +0.091 C BRANCH 61 66 ATOM 66 C LIG 1 14.848 0.636 -0.774 0.00 0.00 +0.074 A ATOM 67 C LIG 1 15.395 1.100 -1.983 0.00 0.00 +0.160 A ATOM 68 N LIG 1 16.709 1.379 -2.097 0.00 0.00 -0.132 NA ATOM 69 N LIG 1 17.547 1.249 -1.020 0.00 0.00 -0.147 NA ATOM 70 C LIG 1 17.071 0.840 0.180 0.00 0.00 +0.099 A ATOM 71 C LIG 1 15.726 0.518 0.314 0.00 0.00 +0.057 A BRANCH 70 72 ATOM 72 C LIG 1 18.069 0.738 1.265 0.00 0.00 +0.044 A ATOM 73 C LIG 1 17.805 1.065 2.608 0.00 0.00 +0.126 A ATOM 74 C LIG 1 18.784 0.944 3.602 0.00 0.00 +0.046 A ATOM 75 C LIG 1 20.061 0.503 3.269 0.00 0.00 +0.004 A ATOM 76 C LIG 1 20.359 0.177 1.951 0.00 0.00 +0.001 A ATOM 77 C LIG 1 19.376 0.298 0.965 0.00 0.00 +0.014 A BRANCH 73 78 ATOM 78 O LIG 1 16.569 1.541 2.965 0.00 0.00 -0.506 OA ATOM 79 H LIG 1 16.581 1.770 3.910 0.00 0.00 +0.292 HD ENDBRANCH 73 78 ENDBRANCH 70 72 BRANCH 67 80 ATOM 80 N LIG 1 14.620 1.289 -3.134 0.00 0.00 -0.340 N ATOM 81 H LIG 1 15.202 1.750 -3.830 0.00 0.00 +0.144 HD ATOM 82 H LIG 1 13.783 1.823 -2.924 0.00 0.00 +0.144 HD ENDBRANCH 67 80 ENDBRANCH 61 66 ENDBRANCH 56 58 ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 21