REMARK Name = BDB005541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.408 2.701 -0.408 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.240 1.316 -0.332 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.482 1.366 0.569 0.00 0.00 +0.009 C BRANCH 3 4 ATOM 4 C LIG 1 -2.148 0.003 0.735 0.00 0.00 +0.096 C BRANCH 4 5 ATOM 5 C LIG 1 -2.981 -0.432 -0.463 0.00 0.00 +0.216 C ATOM 6 N LIG 1 -4.292 0.049 -0.595 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -4.777 1.240 0.148 0.00 0.00 +0.139 C ATOM 8 C LIG 1 -6.290 1.412 0.386 0.00 0.00 +0.176 C ATOM 9 C LIG 1 -6.974 2.142 -0.785 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -7.059 3.366 -0.855 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -7.463 1.305 -1.780 0.00 0.00 -0.287 N ATOM 12 C LIG 1 -6.661 1.158 -2.990 0.00 0.00 +0.078 C ATOM 13 C LIG 1 -7.552 0.268 -3.851 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -8.971 0.750 -3.527 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -5.229 0.641 -2.831 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -8.824 1.586 -2.248 0.00 0.00 +0.142 C ATOM 17 C LIG 1 -5.056 -0.429 -1.758 0.00 0.00 +0.109 C ATOM 18 O LIG 1 -2.481 -1.214 -1.276 0.00 0.00 -0.276 OA BRANCH 16 19 ATOM 19 C LIG 1 -9.815 1.264 -1.177 0.00 0.00 +0.129 A ATOM 20 N LIG 1 -10.080 2.157 -0.166 0.00 0.00 -0.340 N ATOM 21 H LIG 1 -9.642 3.064 -0.052 0.00 0.00 +0.167 HD ATOM 22 C LIG 1 -10.980 1.583 0.696 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -11.274 0.350 0.123 0.00 0.00 +0.097 A ATOM 24 C LIG 1 -12.215 -0.494 0.754 0.00 0.00 +0.010 A ATOM 25 C LIG 1 -12.784 -0.051 1.967 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -12.448 1.185 2.524 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -11.539 2.037 1.891 0.00 0.00 +0.028 A ATOM 28 N LIG 1 -10.523 0.165 -1.020 0.00 0.00 -0.230 NA BRANCH 24 29 ATOM 29 C LIG 1 -12.582 -1.778 0.153 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -12.258 -2.990 0.781 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -12.632 -4.215 0.222 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -13.352 -4.245 -0.969 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -13.681 -3.052 -1.613 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -13.300 -1.829 -1.053 0.00 0.00 +0.008 A ENDBRANCH 24 29 ENDBRANCH 16 19 BRANCH 8 35 ATOM 35 N LIG 1 -6.969 0.172 0.761 0.00 0.00 -0.301 N ATOM 36 H LIG 1 -7.610 -0.236 0.089 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -6.762 -0.405 1.989 0.00 0.00 +0.230 C ATOM 38 O LIG 1 -6.041 0.134 2.835 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -7.440 -1.773 2.268 0.00 0.00 +0.137 C ATOM 40 C LIG 1 -8.498 -2.226 1.270 0.00 0.00 +0.034 C BRANCH 39 41 ATOM 41 N LIG 1 -7.936 -1.812 3.667 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 -7.169 -1.476 4.258 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 -9.089 -0.948 3.902 0.00 0.00 +0.101 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 8 35 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 44 ATOM 44 C LIG 1 1.640 2.794 -1.319 0.00 0.00 +0.009 C BRANCH 44 45 ATOM 45 C LIG 1 2.768 1.785 -1.080 0.00 0.00 +0.096 C BRANCH 45 56 ATOM 46 C LIG 1 6.560 0.656 2.141 0.00 0.00 +0.176 C ATOM 47 C LIG 1 6.650 -0.866 2.387 0.00 0.00 +0.238 C ATOM 48 O LIG 1 6.539 -1.368 3.504 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 6.828 -1.646 1.247 0.00 0.00 -0.287 N ATOM 50 C LIG 1 5.653 -2.259 0.636 0.00 0.00 +0.078 C ATOM 51 C LIG 1 6.278 -3.106 -0.469 0.00 0.00 +0.025 C ATOM 52 C LIG 1 7.499 -3.701 0.223 0.00 0.00 +0.032 C ATOM 53 C LIG 1 4.521 -1.355 0.149 0.00 0.00 +0.041 C ATOM 54 C LIG 1 4.970 -0.006 -0.397 0.00 0.00 +0.109 C ATOM 55 N LIG 1 4.581 1.091 0.499 0.00 0.00 -0.299 N ATOM 56 C LIG 1 3.451 1.896 0.280 0.00 0.00 +0.216 C ATOM 57 O LIG 1 3.014 2.647 1.150 0.00 0.00 -0.276 OA ATOM 58 C LIG 1 7.824 -2.715 1.356 0.00 0.00 +0.142 C ATOM 59 C LIG 1 5.111 1.111 1.884 0.00 0.00 +0.139 C BRANCH 58 60 ATOM 60 C LIG 1 9.205 -2.155 1.262 0.00 0.00 +0.129 A ATOM 61 N LIG 1 10.049 -2.150 2.346 0.00 0.00 -0.340 N ATOM 62 H LIG 1 9.814 -2.463 3.280 0.00 0.00 +0.167 HD ATOM 63 C LIG 1 11.265 -1.664 1.944 0.00 0.00 +0.067 A ATOM 64 C LIG 1 11.095 -1.351 0.596 0.00 0.00 +0.097 A ATOM 65 C LIG 1 12.180 -0.806 -0.137 0.00 0.00 +0.010 A ATOM 66 C LIG 1 13.395 -0.618 0.560 0.00 0.00 +0.011 A ATOM 67 C LIG 1 13.531 -0.946 1.911 0.00 0.00 +0.003 A ATOM 68 C LIG 1 12.463 -1.475 2.636 0.00 0.00 +0.028 A ATOM 69 N LIG 1 9.794 -1.625 0.210 0.00 0.00 -0.230 NA BRANCH 65 70 ATOM 70 C LIG 1 12.030 -0.443 -1.556 0.00 0.00 -0.016 A ATOM 71 C LIG 1 11.381 -1.291 -2.470 0.00 0.00 +0.008 A ATOM 72 C LIG 1 11.240 -0.940 -3.818 0.00 0.00 +0.001 A ATOM 73 C LIG 1 11.748 0.271 -4.280 0.00 0.00 +0.000 A ATOM 74 C LIG 1 12.402 1.125 -3.397 0.00 0.00 +0.001 A ATOM 75 C LIG 1 12.540 0.770 -2.051 0.00 0.00 +0.008 A ENDBRANCH 65 70 ENDBRANCH 58 60 BRANCH 46 77 ATOM 76 C LIG 1 7.775 2.481 0.993 0.00 0.00 +0.230 C ATOM 77 N LIG 1 7.521 1.131 1.142 0.00 0.00 -0.301 N ATOM 78 H LIG 1 8.125 0.447 0.697 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 7.220 3.323 1.697 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 C LIG 1 8.829 2.878 -0.067 0.00 0.00 +0.137 C ATOM 81 C LIG 1 8.947 1.905 -1.238 0.00 0.00 +0.034 C BRANCH 80 83 ATOM 82 C LIG 1 10.597 2.303 1.558 0.00 0.00 +0.101 C ATOM 83 N LIG 1 10.146 3.217 0.522 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 10.840 3.257 -0.223 0.00 0.00 +0.122 HD ENDBRANCH 80 83 ENDBRANCH 76 80 ENDBRANCH 46 77 ENDBRANCH 45 56 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 17