REMARK Name = BDB013794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.534 -0.688 1.006 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.027 0.318 0.178 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.271 0.790 0.369 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.049 0.272 1.410 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.529 -0.709 2.261 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.765 -1.192 2.058 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.397 0.816 1.686 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -3.182 1.097 0.585 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.861 0.821 -0.333 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.761 0.990 2.841 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.456 1.779 0.742 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -5.475 1.026 1.602 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -6.748 1.222 0.934 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -7.923 0.877 1.560 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -7.910 -0.037 2.389 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.545 1.394 -0.498 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -5.163 2.047 -0.599 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -6.548 0.082 -1.320 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.397 -1.078 -0.602 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.527 -1.049 0.405 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.580 0.106 -2.550 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.280 -2.383 -1.226 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -5.395 -3.258 -0.373 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -5.944 -3.910 0.748 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -5.122 -4.680 1.576 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -3.766 -4.818 1.273 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.221 -4.181 0.162 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.397 -3.693 1.070 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -8.275 -3.692 -0.184 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -4.032 -3.395 -0.655 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.651 -3.047 -1.439 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -9.242 1.670 1.262 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -10.452 0.778 0.811 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -10.773 -0.311 1.860 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -10.185 0.091 -0.541 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -11.730 1.649 0.683 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 -9.087 2.849 0.395 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -9.548 2.856 -0.503 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -8.561 4.033 0.875 0.00 0.00 +0.230 C ATOM 40 O LIG 1 -8.010 4.120 1.970 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -8.731 5.233 -0.086 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -7.795 5.088 -1.282 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 -8.424 6.508 0.592 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -7.596 6.356 1.172 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -9.508 6.943 1.463 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 3.399 -1.461 -0.456 0.00 0.00 -0.289 N ATOM 47 C LIG 1 2.931 -1.153 0.839 0.00 0.00 +0.247 C ATOM 48 O LIG 1 3.638 -1.207 1.844 0.00 0.00 -0.270 OA BRANCH 46 49 ATOM 49 C LIG 1 2.538 -2.280 -1.345 0.00 0.00 +0.106 C ATOM 50 C LIG 1 2.627 -3.772 -0.972 0.00 0.00 +0.033 C BRANCH 49 51 ATOM 51 C LIG 1 2.757 -2.001 -2.821 0.00 0.00 +0.008 A ATOM 52 C LIG 1 2.056 -0.956 -3.437 0.00 0.00 +0.128 A ATOM 53 F LIG 1 1.190 -0.217 -2.728 0.00 0.00 -0.205 F ATOM 54 C LIG 1 2.211 -0.661 -4.792 0.00 0.00 +0.039 A ATOM 55 C LIG 1 3.072 -1.424 -5.574 0.00 0.00 +0.003 A ATOM 56 C LIG 1 3.779 -2.471 -4.988 0.00 0.00 +0.000 A ATOM 57 C LIG 1 3.626 -2.756 -3.624 0.00 0.00 +0.008 A ENDBRANCH 49 51 ENDBRANCH 46 49 BRANCH 46 58 ATOM 58 C LIG 1 4.860 -1.631 -0.552 0.00 0.00 +0.131 C BRANCH 58 61 ATOM 59 C LIG 1 7.713 0.154 0.879 0.00 0.00 +0.237 C ATOM 60 N LIG 1 7.089 -0.556 -0.146 0.00 0.00 -0.291 N ATOM 61 C LIG 1 5.657 -0.305 -0.398 0.00 0.00 +0.098 C ATOM 62 C LIG 1 5.496 0.621 -1.612 0.00 0.00 +0.059 C ATOM 63 C LIG 1 6.290 0.132 -2.801 0.00 0.00 -0.041 A ATOM 64 C LIG 1 7.409 -0.703 -2.616 0.00 0.00 -0.027 A ATOM 65 C LIG 1 8.150 -1.110 -3.737 0.00 0.00 +0.005 A ATOM 66 C LIG 1 7.796 -0.680 -5.017 0.00 0.00 +0.000 A ATOM 67 C LIG 1 6.695 0.157 -5.192 0.00 0.00 +0.000 A ATOM 68 C LIG 1 5.951 0.570 -4.087 0.00 0.00 +0.004 A ATOM 69 C LIG 1 7.839 -1.173 -1.241 0.00 0.00 +0.143 C ATOM 70 O LIG 1 7.160 1.114 1.429 0.00 0.00 -0.274 OA BRANCH 59 71 ATOM 71 C LIG 1 9.097 -0.355 1.402 0.00 0.00 +0.164 C BRANCH 71 72 ATOM 72 C LIG 1 8.959 -1.386 2.573 0.00 0.00 -0.011 C ATOM 73 C LIG 1 10.361 -1.755 3.110 0.00 0.00 +0.013 C ATOM 74 C LIG 1 8.306 -2.689 2.070 0.00 0.00 +0.013 C ATOM 75 C LIG 1 8.110 -0.845 3.743 0.00 0.00 +0.013 C ENDBRANCH 71 72 BRANCH 71 77 ATOM 76 C LIG 1 10.530 1.580 0.853 0.00 0.00 +0.230 C ATOM 77 N LIG 1 9.852 0.829 1.796 0.00 0.00 -0.302 N ATOM 78 H LIG 1 9.534 1.343 2.610 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 10.686 1.210 -0.308 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 C LIG 1 11.035 2.933 1.396 0.00 0.00 +0.137 C ATOM 81 C LIG 1 11.798 3.731 0.337 0.00 0.00 +0.034 C BRANCH 80 83 ATOM 82 C LIG 1 13.032 2.002 2.512 0.00 0.00 +0.101 C ATOM 83 N LIG 1 11.787 2.757 2.669 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 12.017 3.685 3.030 0.00 0.00 +0.122 HD ENDBRANCH 80 83 ENDBRANCH 76 80 ENDBRANCH 71 77 ENDBRANCH 59 71 ENDBRANCH 58 61 ENDBRANCH 46 58 ENDBRANCH 1 47 TORSDOF 19