REMARK Name = BDB013767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.900 -0.218 -0.281 0.00 0.00 +0.037 A ATOM 2 C LIG 1 2.661 1.155 -0.177 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.355 1.620 -0.036 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.291 0.710 -0.008 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.540 -0.670 -0.062 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.853 -1.139 -0.187 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.088 1.251 0.091 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -2.062 0.572 -0.614 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -1.750 -0.082 -1.321 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -1.310 2.278 0.721 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.386 1.150 -0.748 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -4.205 1.154 0.546 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -5.583 1.245 0.083 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -6.528 1.897 0.842 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -6.316 2.143 2.035 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -5.713 0.702 -1.278 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -4.275 0.364 -1.708 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -6.527 -0.603 -1.357 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.584 -1.317 -0.182 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.432 -0.803 0.677 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.941 -1.034 -2.430 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.269 -2.595 -0.090 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -6.780 -3.438 1.078 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -7.555 -4.560 1.439 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -7.140 -5.399 2.479 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.961 -5.123 3.169 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.182 -4.025 2.810 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.786 -4.874 0.631 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -9.609 -3.620 0.344 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -5.580 -3.195 1.762 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -8.784 -2.367 0.023 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -7.866 2.331 0.195 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -7.885 3.832 -0.246 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -9.267 4.175 -0.842 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -6.832 4.103 -1.337 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -7.619 4.794 0.930 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -8.877 2.069 1.224 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -8.620 2.331 2.173 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -9.925 1.201 1.035 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -10.142 0.652 -0.043 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -10.804 0.984 2.289 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -10.068 0.099 3.292 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -12.078 0.323 1.929 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -11.858 -0.396 1.232 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -13.018 1.261 1.325 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 47 ATOM 46 N LIG 1 4.832 -0.821 -1.696 0.00 0.00 -0.295 N ATOM 47 C LIG 1 4.298 -0.666 -0.414 0.00 0.00 +0.247 C ATOM 48 O LIG 1 4.957 -0.782 0.616 0.00 0.00 -0.270 OA BRANCH 46 49 ATOM 49 C LIG 1 6.284 -1.040 -1.781 0.00 0.00 +0.131 C BRANCH 49 52 ATOM 50 C LIG 1 8.850 -0.776 0.221 0.00 0.00 +0.237 C ATOM 51 N LIG 1 8.530 -0.207 -1.021 0.00 0.00 -0.291 N ATOM 52 C LIG 1 7.147 0.193 -1.362 0.00 0.00 +0.098 C ATOM 53 C LIG 1 7.173 1.285 -2.442 0.00 0.00 +0.059 C ATOM 54 C LIG 1 8.027 0.914 -3.624 0.00 0.00 -0.041 A ATOM 55 C LIG 1 9.085 0.004 -3.461 0.00 0.00 -0.027 A ATOM 56 C LIG 1 9.891 -0.310 -4.565 0.00 0.00 +0.005 A ATOM 57 C LIG 1 9.655 0.276 -5.808 0.00 0.00 +0.000 A ATOM 58 C LIG 1 8.614 1.189 -5.959 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.807 1.512 -4.870 0.00 0.00 +0.004 A ATOM 60 C LIG 1 9.347 -0.681 -2.141 0.00 0.00 +0.143 C ATOM 61 O LIG 1 9.665 -1.704 0.279 0.00 0.00 -0.274 OA BRANCH 50 62 ATOM 62 C LIG 1 8.214 -0.173 1.520 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 8.842 1.187 2.010 0.00 0.00 -0.011 C ATOM 64 C LIG 1 8.501 1.472 3.489 0.00 0.00 +0.013 C ATOM 65 C LIG 1 8.235 2.358 1.197 0.00 0.00 +0.013 C ATOM 66 C LIG 1 10.370 1.272 1.818 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 68 ATOM 67 C LIG 1 9.020 -1.813 3.289 0.00 0.00 +0.230 C ATOM 68 N LIG 1 8.034 -1.244 2.514 0.00 0.00 -0.302 N ATOM 69 H LIG 1 7.194 -1.796 2.387 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 10.176 -1.406 3.355 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 8.534 -3.018 4.135 0.00 0.00 +0.137 C ATOM 72 C LIG 1 7.588 -2.528 5.231 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 10.333 -4.622 3.868 0.00 0.00 +0.101 C ATOM 74 N LIG 1 9.686 -3.687 4.783 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 10.366 -2.943 4.989 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 62 68 ENDBRANCH 50 62 ENDBRANCH 49 52 ENDBRANCH 46 49 BRANCH 46 76 ATOM 76 C LIG 1 4.024 -1.270 -2.845 0.00 0.00 +0.113 C BRANCH 76 77 ATOM 77 C LIG 1 3.942 -0.270 -4.004 0.00 0.00 +0.054 C BRANCH 77 78 ATOM 78 C LIG 1 2.860 0.770 -3.841 0.00 0.00 -0.046 A ATOM 79 C LIG 1 3.176 2.112 -3.596 0.00 0.00 +0.004 A ATOM 80 C LIG 1 2.167 3.068 -3.465 0.00 0.00 +0.000 A ATOM 81 C LIG 1 0.830 2.694 -3.583 0.00 0.00 +0.000 A ATOM 82 C LIG 1 0.500 1.363 -3.834 0.00 0.00 +0.000 A ATOM 83 C LIG 1 1.509 0.407 -3.962 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 46 76 ENDBRANCH 1 47 TORSDOF 20