REMARK Name = BDB002075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.683 -0.634 -0.199 0.00 0.00 +0.131 C ATOM 2 C LIG 1 2.095 -2.031 0.295 0.00 0.00 +0.044 C ATOM 3 C LIG 1 2.206 -2.121 1.823 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.075 -3.046 -0.236 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -0.351 -2.654 0.115 0.00 0.00 +0.097 C ATOM 6 C LIG 1 -0.700 -1.177 -0.138 0.00 0.00 +0.181 C ATOM 7 C LIG 1 -1.385 -0.761 -1.471 0.00 0.00 +0.048 C ATOM 8 C LIG 1 -0.472 -0.486 -2.672 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -2.448 -1.789 -1.929 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -2.052 0.566 -1.028 0.00 0.00 +0.172 C ATOM 11 C LIG 1 -2.357 0.371 0.478 0.00 0.00 +0.180 C ATOM 12 O LIG 1 -1.786 -0.916 0.799 0.00 0.00 -0.340 OA ATOM 13 O LIG 1 0.363 -0.300 0.245 0.00 0.00 -0.344 OA ENDROOT BRANCH 4 14 ATOM 14 O LIG 1 1.187 -3.167 -1.653 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 2.079 -3.507 -1.849 0.00 0.00 +0.210 HD ENDBRANCH 4 14 BRANCH 10 16 ATOM 16 O LIG 1 -3.201 0.855 -1.808 0.00 0.00 -0.280 OA BRANCH 16 17 ATOM 17 P LIG 1 -3.197 2.153 -2.746 0.00 0.00 +0.473 P ATOM 18 O LIG 1 -2.358 3.311 -2.335 0.00 0.00 -0.228 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.943 1.577 -4.209 0.00 0.00 -0.303 OA ATOM 20 H LIG 1 -3.717 1.072 -4.519 0.00 0.00 +0.222 HD ENDBRANCH 17 19 BRANCH 17 21 ATOM 21 O LIG 1 -4.747 2.522 -2.849 0.00 0.00 -0.303 OA ATOM 22 H LIG 1 -5.028 3.065 -2.080 0.00 0.00 +0.222 HD ENDBRANCH 17 21 ENDBRANCH 16 17 ENDBRANCH 10 16 BRANCH 11 23 ATOM 23 C LIG 1 -3.844 0.449 0.909 0.00 0.00 +0.152 C BRANCH 23 24 ATOM 24 O LIG 1 -4.051 0.214 2.316 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -3.835 -1.124 2.738 0.00 0.00 +0.194 C ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.417 1.861 0.671 0.00 0.00 +0.066 C BRANCH 26 27 ATOM 27 C LIG 1 -5.928 1.837 0.381 0.00 0.00 +0.129 C ATOM 28 C LIG 1 -6.840 1.644 1.613 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -6.586 2.696 2.703 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -8.295 1.685 1.092 0.00 0.00 +0.133 C ATOM 31 O LIG 1 -8.508 2.944 0.451 0.00 0.00 -0.345 OA ATOM 32 C LIG 1 -7.630 3.197 -0.643 0.00 0.00 +0.165 C ATOM 33 C LIG 1 -8.007 2.360 -1.873 0.00 0.00 +0.074 C ATOM 34 C LIG 1 -7.826 4.675 -0.990 0.00 0.00 +0.074 C ATOM 35 O LIG 1 -6.244 3.060 -0.305 0.00 0.00 -0.346 OA BRANCH 30 36 ATOM 36 C LIG 1 -9.374 1.432 2.188 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -10.058 2.693 2.729 0.00 0.00 +0.014 C BRANCH 36 38 ATOM 38 C LIG 1 -10.402 0.389 1.770 0.00 0.00 -0.018 C ATOM 39 C LIG 1 -11.326 0.426 0.790 0.00 0.00 -0.051 C ATOM 40 C LIG 1 -11.588 1.569 -0.154 0.00 0.00 +0.044 C BRANCH 39 41 ATOM 41 C LIG 1 -12.232 -0.716 0.620 0.00 0.00 -0.048 C ATOM 42 C LIG 1 -13.334 -0.796 1.394 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -11.798 -1.702 -0.431 0.00 0.00 +0.044 C BRANCH 42 44 ATOM 44 C LIG 1 -14.334 -1.843 1.389 0.00 0.00 +0.001 C ATOM 45 C LIG 1 -15.421 -1.800 2.179 0.00 0.00 +0.004 C BRANCH 45 46 ATOM 46 C LIG 1 -16.489 -2.801 2.243 0.00 0.00 -0.040 C ATOM 47 C LIG 1 -17.538 -2.580 3.063 0.00 0.00 +0.092 C ATOM 48 C LIG 1 -16.354 -4.039 1.386 0.00 0.00 +0.044 C BRANCH 47 49 ATOM 49 C LIG 1 -18.642 -3.465 3.220 0.00 0.00 +0.092 C ATOM 50 N LIG 1 -19.549 -4.177 3.350 0.00 0.00 -0.191 NA ENDBRANCH 47 49 ENDBRANCH 45 46 ENDBRANCH 42 44 ENDBRANCH 39 41 ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 11 23 BRANCH 1 51 ATOM 51 C LIG 1 2.596 0.517 0.264 0.00 0.00 +0.059 C BRANCH 51 53 ATOM 52 C LIG 1 4.623 1.200 -1.058 0.00 0.00 +0.027 C ATOM 53 C LIG 1 4.027 0.385 -0.170 0.00 0.00 -0.022 C BRANCH 52 57 ATOM 54 C LIG 1 7.980 0.416 -1.543 0.00 0.00 +0.199 A ATOM 55 O LIG 1 7.955 1.514 -2.363 0.00 0.00 -0.447 OA ATOM 56 C LIG 1 6.664 1.946 -2.297 0.00 0.00 +0.225 A ATOM 57 C LIG 1 5.986 1.109 -1.447 0.00 0.00 +0.102 A ATOM 58 N LIG 1 6.822 0.127 -0.980 0.00 0.00 -0.214 NA BRANCH 54 59 ATOM 59 C LIG 1 9.290 -0.288 -1.368 0.00 0.00 +0.073 C ATOM 60 C LIG 1 10.201 0.552 -0.470 0.00 0.00 +0.017 C BRANCH 59 61 ATOM 61 C LIG 1 9.922 -0.623 -2.732 0.00 0.00 +0.031 C BRANCH 61 62 ATOM 62 C LIG 1 10.912 -1.790 -2.693 0.00 0.00 +0.105 C BRANCH 62 64 ATOM 63 C LIG 1 13.134 -0.726 -2.555 0.00 0.00 +0.244 C ATOM 64 N LIG 1 12.148 -1.521 -1.990 0.00 0.00 -0.313 N ATOM 65 H LIG 1 12.438 -2.191 -1.286 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 12.977 -0.119 -3.611 0.00 0.00 -0.273 OA BRANCH 63 67 ATOM 67 C LIG 1 14.458 -0.689 -1.762 0.00 0.00 +0.230 C BRANCH 67 68 ATOM 68 O LIG 1 15.518 -0.140 -2.547 0.00 0.00 -0.380 OA ATOM 69 H LIG 1 15.178 0.738 -2.822 0.00 0.00 +0.211 HD ENDBRANCH 67 68 BRANCH 67 70 ATOM 70 C LIG 1 14.294 0.133 -0.470 0.00 0.00 +0.171 C BRANCH 70 71 ATOM 71 O LIG 1 14.141 1.520 -0.854 0.00 0.00 -0.387 OA ATOM 72 H LIG 1 14.550 2.027 -0.118 0.00 0.00 +0.210 HD ENDBRANCH 70 71 BRANCH 70 73 ATOM 73 C LIG 1 15.509 0.038 0.515 0.00 0.00 +0.113 C BRANCH 73 74 ATOM 74 N LIG 1 15.501 1.247 1.407 0.00 0.00 -0.301 NA ATOM 75 C LIG 1 16.830 1.513 1.964 0.00 0.00 +0.105 C ATOM 76 C LIG 1 14.507 1.197 2.480 0.00 0.00 +0.105 C ENDBRANCH 73 74 BRANCH 73 77 ATOM 77 C LIG 1 15.544 -1.320 1.270 0.00 0.00 +0.181 C BRANCH 77 79 ATOM 78 C LIG 1 17.022 -2.681 -0.000 0.00 0.00 +0.194 C ATOM 79 O LIG 1 15.679 -2.456 0.418 0.00 0.00 -0.381 OA ENDBRANCH 77 79 ENDBRANCH 73 77 ENDBRANCH 70 73 ENDBRANCH 67 70 ENDBRANCH 63 67 ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 59 61 ENDBRANCH 54 59 ENDBRANCH 52 57 ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 30