REMARK Name = BDB017493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.327 0.297 0.959 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -0.203 0.783 0.233 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.387 -0.027 2.099 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.025 -0.667 3.065 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 6.896 -0.090 2.034 0.00 0.00 +0.237 C ATOM 6 N LIG 1 6.239 -1.284 1.706 0.00 0.00 -0.284 N ATOM 7 C LIG 1 6.363 -1.975 0.405 0.00 0.00 +0.167 C ATOM 8 C LIG 1 5.639 -1.142 -0.662 0.00 0.00 +0.067 C ATOM 9 C LIG 1 4.254 -0.741 -0.179 0.00 0.00 -0.040 A ATOM 10 C LIG 1 3.881 -0.879 1.179 0.00 0.00 -0.025 A ATOM 11 C LIG 1 2.569 -0.561 1.570 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.655 -0.050 0.646 0.00 0.00 +0.034 A ATOM 13 C LIG 1 2.063 0.161 -0.678 0.00 0.00 +0.023 A ATOM 14 C LIG 1 3.347 -0.188 -1.089 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.869 -1.393 2.219 0.00 0.00 +0.144 C ATOM 16 O LIG 1 6.464 0.638 2.940 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 7.750 -2.558 0.015 0.00 0.00 +0.238 C ATOM 18 N LIG 1 7.778 -3.113 -1.254 0.00 0.00 -0.279 N ATOM 19 H LIG 1 6.888 -3.301 -1.708 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 8.667 -2.613 0.830 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 8.893 -3.651 -1.942 0.00 0.00 +0.105 A ATOM 22 C LIG 1 10.240 -3.445 -1.637 0.00 0.00 +0.147 A ATOM 23 F LIG 1 10.632 -2.647 -0.641 0.00 0.00 -0.203 F ATOM 24 C LIG 1 11.251 -4.024 -2.412 0.00 0.00 +0.040 A ATOM 25 C LIG 1 10.931 -4.812 -3.517 0.00 0.00 +0.006 A ATOM 26 C LIG 1 9.596 -5.014 -3.853 0.00 0.00 +0.040 A ATOM 27 C LIG 1 8.600 -4.429 -3.071 0.00 0.00 +0.147 A ATOM 28 F LIG 1 7.316 -4.636 -3.402 0.00 0.00 -0.203 F ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 29 ATOM 29 C LIG 1 8.162 0.378 1.260 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 C LIG 1 9.448 0.217 2.119 0.00 0.00 +0.023 C ATOM 31 C LIG 1 10.716 0.284 1.252 0.00 0.00 +0.034 C ATOM 32 C LIG 1 11.058 1.705 0.795 0.00 0.00 +0.160 C ATOM 33 O LIG 1 10.546 2.721 1.664 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 10.590 2.329 3.032 0.00 0.00 +0.160 C ATOM 35 C LIG 1 9.589 1.207 3.295 0.00 0.00 +0.034 C ENDBRANCH 29 30 BRANCH 29 37 ATOM 36 C LIG 1 7.802 2.174 -0.438 0.00 0.00 +0.230 C ATOM 37 N LIG 1 7.905 1.764 0.869 0.00 0.00 -0.302 N ATOM 38 H LIG 1 7.661 2.392 1.622 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 7.997 1.408 -1.383 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 7.509 3.686 -0.648 0.00 0.00 +0.137 C ATOM 41 C LIG 1 6.468 4.254 0.311 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 42 C LIG 1 5.834 3.483 -2.451 0.00 0.00 +0.101 C ATOM 43 N LIG 1 7.168 3.941 -2.073 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 7.842 3.410 -2.633 0.00 0.00 +0.122 HD ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 29 37 ENDBRANCH 5 29 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 -1.813 0.549 2.083 0.00 0.00 +0.200 C BRANCH 45 46 ATOM 46 N LIG 1 -2.620 0.087 0.957 0.00 0.00 -0.306 N ATOM 47 H LIG 1 -3.139 -0.779 1.079 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -2.537 0.663 -0.291 0.00 0.00 +0.225 C ATOM 49 O LIG 1 -1.710 1.550 -0.513 0.00 0.00 -0.275 OA BRANCH 48 50 ATOM 50 C LIG 1 -3.474 0.116 -1.375 0.00 0.00 +0.087 C ATOM 51 C LIG 1 -3.394 -1.391 -1.505 0.00 0.00 -0.010 A ATOM 52 C LIG 1 -4.656 -1.973 -1.372 0.00 0.00 +0.041 A ATOM 53 C LIG 1 -4.812 -3.342 -1.506 0.00 0.00 +0.027 A ATOM 54 C LIG 1 -3.683 -4.144 -1.760 0.00 0.00 -0.041 A ATOM 55 C LIG 1 -2.414 -3.542 -1.885 0.00 0.00 +0.004 A ATOM 56 N LIG 1 -5.630 -0.995 -1.105 0.00 0.00 -0.269 N ATOM 57 C LIG 1 -6.987 -1.233 -0.938 0.00 0.00 +0.234 C ATOM 58 O LIG 1 -7.507 -2.350 -1.024 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 -2.264 -2.161 -1.758 0.00 0.00 +0.007 A ATOM 60 C LIG 1 -4.953 0.310 -0.968 0.00 0.00 +0.134 C ATOM 61 C LIG 1 -3.191 0.790 -2.725 0.00 0.00 +0.027 C BRANCH 54 62 ATOM 62 C LIG 1 -3.841 -5.644 -1.917 0.00 0.00 +0.070 C BRANCH 62 63 ATOM 63 C LIG 1 -4.260 -6.342 -0.640 0.00 0.00 -0.043 A ATOM 64 C LIG 1 -3.330 -6.546 0.392 0.00 0.00 +0.007 A ATOM 65 C LIG 1 -3.729 -7.152 1.586 0.00 0.00 +0.038 A ATOM 66 C LIG 1 -5.046 -7.563 1.740 0.00 0.00 +0.123 A ATOM 67 F LIG 1 -5.427 -8.151 2.882 0.00 0.00 -0.205 F ATOM 68 C LIG 1 -5.979 -7.375 0.730 0.00 0.00 +0.038 A ATOM 69 C LIG 1 -5.590 -6.763 -0.460 0.00 0.00 +0.007 A ENDBRANCH 62 63 ENDBRANCH 54 62 BRANCH 57 70 ATOM 70 C LIG 1 -7.897 -0.016 -0.694 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 N LIG 1 -7.551 0.741 0.535 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 -8.404 1.959 0.712 0.00 0.00 +0.085 C ATOM 73 C LIG 1 -9.915 1.652 0.977 0.00 0.00 +0.101 C ATOM 74 N LIG 1 -10.203 0.314 1.509 0.00 0.00 -0.311 NA ATOM 75 H LIG 1 -11.100 0.314 1.994 0.00 0.00 +0.122 HD ATOM 76 C LIG 1 -9.136 -0.217 2.366 0.00 0.00 +0.065 C ATOM 77 C LIG 1 -9.198 0.426 3.755 0.00 0.00 +0.025 C ATOM 78 C LIG 1 -7.703 -0.097 1.756 0.00 0.00 +0.103 C BRANCH 72 79 ATOM 79 C LIG 1 -8.251 3.010 -0.433 0.00 0.00 +0.105 C BRANCH 79 80 ATOM 80 N LIG 1 -8.947 4.276 -0.174 0.00 0.00 -0.294 NA ATOM 81 C LIG 1 -9.285 5.046 -1.381 0.00 0.00 +0.079 C ATOM 82 C LIG 1 -8.076 5.461 -2.233 0.00 0.00 +0.026 C ATOM 83 C LIG 1 -10.164 6.277 -1.021 0.00 0.00 +0.178 C ATOM 84 O LIG 1 -9.984 6.806 0.303 0.00 0.00 -0.377 OA ATOM 85 C LIG 1 -8.666 6.593 0.806 0.00 0.00 +0.175 C ATOM 86 C LIG 1 -8.314 5.096 0.874 0.00 0.00 +0.113 C ENDBRANCH 79 80 ENDBRANCH 72 79 ENDBRANCH 70 71 ENDBRANCH 57 70 ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 3 45 TORSDOF 17