REMARK Name = BDB045339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.538 -0.544 1.764 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -3.918 0.045 0.669 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -4.631 0.823 -0.371 0.00 0.00 +0.167 C ATOM 4 C LIG 1 -3.710 1.553 -1.382 0.00 0.00 +0.067 C ATOM 5 C LIG 1 -2.331 1.832 -0.851 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -1.743 0.881 -0.003 0.00 0.00 -0.025 A ATOM 7 C LIG 1 -0.436 1.077 0.462 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.280 2.225 0.108 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -0.308 3.156 -0.757 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.606 2.961 -1.237 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -2.543 -0.344 0.368 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -3.999 -1.462 2.395 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -5.561 -0.103 -1.200 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -6.494 0.591 -1.957 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -6.878 1.377 -1.454 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.445 -1.326 -1.212 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -7.475 -0.122 -2.773 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -8.528 0.786 -3.407 0.00 0.00 -0.024 A ATOM 19 C LIG 1 -9.422 0.173 -4.315 0.00 0.00 -0.042 A ATOM 20 C LIG 1 -10.451 0.912 -4.912 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -10.591 2.267 -4.628 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -9.712 2.885 -3.743 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.253 -1.295 -4.604 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -7.783 -1.611 -4.872 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -8.689 2.151 -3.132 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -6.801 -0.941 -3.897 0.00 0.00 +0.027 C ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 8 27 ATOM 27 N LIG 1 1.611 2.397 0.554 0.00 0.00 -0.339 N ATOM 28 H LIG 1 1.778 3.399 0.643 0.00 0.00 +0.146 HD BRANCH 27 29 ATOM 29 C LIG 1 2.602 1.814 -0.367 0.00 0.00 +0.090 C ATOM 30 C LIG 1 2.712 0.290 -0.310 0.00 0.00 +0.130 C ATOM 31 N LIG 1 4.066 0.035 -0.767 0.00 0.00 -0.287 N ATOM 32 C LIG 1 4.433 -1.187 -1.287 0.00 0.00 +0.237 C ATOM 33 O LIG 1 3.639 -2.133 -1.308 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 4.953 1.126 -0.367 0.00 0.00 +0.164 C ATOM 35 C LIG 1 4.011 2.271 0.042 0.00 0.00 +0.055 C BRANCH 34 36 ATOM 36 C LIG 1 5.831 0.730 0.845 0.00 0.00 +0.234 C ATOM 37 N LIG 1 6.729 1.701 1.228 0.00 0.00 -0.307 N ATOM 38 H LIG 1 6.709 2.618 0.799 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 5.736 -0.353 1.416 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 7.572 1.540 2.407 0.00 0.00 +0.103 C ATOM 41 C LIG 1 8.784 2.454 2.313 0.00 0.00 -0.024 A ATOM 42 C LIG 1 9.186 3.268 3.390 0.00 0.00 -0.042 A ATOM 43 C LIG 1 10.305 4.105 3.249 0.00 0.00 +0.004 A ATOM 44 C LIG 1 11.051 4.104 2.071 0.00 0.00 +0.000 A ATOM 45 C LIG 1 10.688 3.265 1.022 0.00 0.00 +0.000 A ATOM 46 C LIG 1 8.428 3.282 4.694 0.00 0.00 +0.035 C ATOM 47 C LIG 1 7.594 2.020 4.891 0.00 0.00 +0.007 C ATOM 48 C LIG 1 9.566 2.443 1.143 0.00 0.00 +0.006 A ATOM 49 C LIG 1 6.721 1.784 3.668 0.00 0.00 +0.027 C ENDBRANCH 37 40 ENDBRANCH 34 36 BRANCH 32 50 ATOM 50 C LIG 1 5.873 -1.358 -1.837 0.00 0.00 +0.164 C BRANCH 50 51 ATOM 51 C LIG 1 5.924 -1.565 -3.384 0.00 0.00 -0.011 C ATOM 52 C LIG 1 5.233 -0.384 -4.094 0.00 0.00 +0.013 C ATOM 53 C LIG 1 5.256 -2.874 -3.843 0.00 0.00 +0.013 C ATOM 54 C LIG 1 7.397 -1.600 -3.849 0.00 0.00 +0.013 C ENDBRANCH 50 51 BRANCH 50 55 ATOM 55 N LIG 1 6.453 -2.478 -1.103 0.00 0.00 -0.302 N ATOM 56 H LIG 1 5.811 -3.215 -0.831 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 7.655 -2.360 -0.436 0.00 0.00 +0.230 C ATOM 58 O LIG 1 8.387 -1.376 -0.547 0.00 0.00 -0.274 OA BRANCH 57 59 ATOM 59 C LIG 1 8.006 -3.576 0.447 0.00 0.00 +0.137 C ATOM 60 C LIG 1 7.356 -3.401 1.815 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 61 N LIG 1 9.471 -3.699 0.616 0.00 0.00 -0.309 NA ATOM 62 H LIG 1 9.827 -2.760 0.824 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 10.113 -4.172 -0.605 0.00 0.00 +0.101 C ENDBRANCH 59 61 ENDBRANCH 57 59 ENDBRANCH 50 55 ENDBRANCH 32 50 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 1 64 ATOM 64 C LIG 1 -5.952 -0.065 2.191 0.00 0.00 +0.164 C BRANCH 64 66 ATOM 65 C LIG 1 -7.797 -1.411 1.232 0.00 0.00 +0.230 C ATOM 66 N LIG 1 -6.787 -1.264 2.165 0.00 0.00 -0.302 N ATOM 67 H LIG 1 -6.358 -2.103 2.541 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 -8.195 -0.466 0.552 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C LIG 1 -8.368 -2.845 1.145 0.00 0.00 +0.137 C ATOM 70 C LIG 1 -8.899 -3.103 -0.266 0.00 0.00 +0.034 C BRANCH 69 72 ATOM 71 C LIG 1 -9.031 -3.105 3.493 0.00 0.00 +0.101 C ATOM 72 N LIG 1 -9.475 -3.046 2.108 0.00 0.00 -0.309 NA ATOM 73 H LIG 1 -9.953 -3.917 1.880 0.00 0.00 +0.122 HD ENDBRANCH 69 72 ENDBRANCH 65 69 ENDBRANCH 64 66 BRANCH 64 74 ATOM 74 C LIG 1 -5.976 0.654 3.576 0.00 0.00 -0.011 C ATOM 75 C LIG 1 -5.043 1.880 3.539 0.00 0.00 +0.013 C ATOM 76 C LIG 1 -5.558 -0.255 4.747 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -7.407 1.163 3.854 0.00 0.00 +0.013 C ENDBRANCH 64 74 ENDBRANCH 1 64 TORSDOF 16