REMARK Name = BDB044672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.027 2.688 1.579 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.767 2.188 0.535 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.126 1.920 0.737 0.00 0.00 +0.013 A ATOM 4 C LIG 1 2.704 2.149 1.991 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.924 2.659 3.033 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.567 2.916 2.831 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.147 1.909 2.245 0.00 0.00 +0.244 C ATOM 8 N LIG 1 4.708 0.827 1.601 0.00 0.00 -0.307 N ATOM 9 H LIG 1 4.137 0.253 0.995 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 4.765 2.638 3.010 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 6.139 0.595 1.633 0.00 0.00 +0.093 C ATOM 12 C LIG 1 6.864 1.158 0.404 0.00 0.00 +0.131 C ATOM 13 N LIG 1 8.028 0.299 0.233 0.00 0.00 -0.287 N ATOM 14 C LIG 1 9.253 0.703 -0.250 0.00 0.00 +0.237 C ATOM 15 O LIG 1 10.288 0.106 0.070 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 7.930 -0.894 1.071 0.00 0.00 +0.164 C ATOM 17 C LIG 1 6.496 -0.886 1.607 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 8.132 -2.171 0.237 0.00 0.00 +0.234 C ATOM 19 N LIG 1 8.989 -3.087 0.807 0.00 0.00 -0.307 N ATOM 20 H LIG 1 9.624 -2.768 1.530 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 7.532 -2.375 -0.816 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 9.314 -4.345 0.145 0.00 0.00 +0.103 C ATOM 23 C LIG 1 10.634 -4.862 0.687 0.00 0.00 -0.024 A ATOM 24 C LIG 1 10.688 -5.919 1.615 0.00 0.00 -0.042 A ATOM 25 C LIG 1 11.933 -6.342 2.104 0.00 0.00 +0.004 A ATOM 26 C LIG 1 13.109 -5.713 1.696 0.00 0.00 +0.000 A ATOM 27 C LIG 1 13.055 -4.659 0.790 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.448 -6.664 2.047 0.00 0.00 +0.035 C ATOM 29 C LIG 1 8.152 -5.919 1.743 0.00 0.00 +0.007 C ATOM 30 C LIG 1 11.826 -4.234 0.287 0.00 0.00 +0.006 A ATOM 31 C LIG 1 8.178 -5.368 0.320 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 9.297 1.885 -1.254 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 9.394 1.422 -2.744 0.00 0.00 -0.011 C ATOM 34 C LIG 1 9.445 2.666 -3.656 0.00 0.00 +0.013 C ATOM 35 C LIG 1 8.143 0.607 -3.128 0.00 0.00 +0.013 C ATOM 36 C LIG 1 10.643 0.565 -3.030 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 10.441 2.707 -0.847 0.00 0.00 -0.302 N ATOM 38 H LIG 1 11.331 2.222 -0.789 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 10.257 3.768 0.015 0.00 0.00 +0.230 C ATOM 40 O LIG 1 9.142 4.170 0.348 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 11.563 4.407 0.532 0.00 0.00 +0.137 C ATOM 42 C LIG 1 12.047 3.613 1.744 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 11.334 5.813 0.934 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 10.447 5.833 1.449 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 11.206 6.689 -0.227 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 46 ATOM 46 C LIG 1 -1.500 2.998 1.408 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 -1.928 2.883 0.045 0.00 0.00 -0.487 OA BRANCH 47 55 ATOM 48 C LIG 1 -8.533 1.419 -2.585 0.00 0.00 +0.237 C ATOM 49 N LIG 1 -7.406 0.949 -1.913 0.00 0.00 -0.284 N ATOM 50 C LIG 1 -7.425 -0.251 -1.056 0.00 0.00 +0.167 C ATOM 51 C LIG 1 -6.031 -0.886 -0.935 0.00 0.00 +0.067 C ATOM 52 C LIG 1 -4.953 0.117 -0.632 0.00 0.00 -0.040 A ATOM 53 C LIG 1 -5.135 1.466 -0.973 0.00 0.00 -0.023 A ATOM 54 C LIG 1 -4.098 2.375 -0.721 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -2.908 1.948 -0.134 0.00 0.00 +0.121 A ATOM 56 C LIG 1 -2.717 0.604 0.174 0.00 0.00 +0.046 A ATOM 57 C LIG 1 -3.739 -0.310 -0.074 0.00 0.00 +0.007 A ATOM 58 C LIG 1 -6.424 1.978 -1.568 0.00 0.00 +0.144 C ATOM 59 O LIG 1 -8.625 2.604 -2.937 0.00 0.00 -0.274 OA BRANCH 50 60 ATOM 60 C LIG 1 -8.027 0.041 0.344 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -8.421 -1.091 1.028 0.00 0.00 -0.307 N ATOM 62 H LIG 1 -8.523 -1.965 0.530 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -8.129 1.169 0.816 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -9.060 -1.004 2.334 0.00 0.00 +0.103 C ATOM 65 C LIG 1 -9.857 -2.273 2.572 0.00 0.00 -0.024 A ATOM 66 C LIG 1 -9.390 -3.294 3.423 0.00 0.00 -0.042 A ATOM 67 C LIG 1 -10.155 -4.462 3.577 0.00 0.00 +0.004 A ATOM 68 C LIG 1 -11.356 -4.625 2.885 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -11.813 -3.619 2.041 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -8.123 -3.142 4.226 0.00 0.00 +0.035 C ATOM 71 C LIG 1 -7.215 -2.025 3.719 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -11.070 -2.451 1.885 0.00 0.00 +0.006 A ATOM 73 C LIG 1 -8.022 -0.761 3.442 0.00 0.00 +0.027 C ENDBRANCH 61 64 ENDBRANCH 50 60 BRANCH 48 74 ATOM 74 C LIG 1 -9.675 0.439 -2.968 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C LIG 1 -9.535 -0.134 -4.414 0.00 0.00 -0.011 C ATOM 76 C LIG 1 -8.229 -0.943 -4.548 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -9.544 0.966 -5.494 0.00 0.00 +0.013 C ATOM 78 C LIG 1 -10.712 -1.094 -4.699 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 80 ATOM 79 C LIG 1 -11.728 1.004 -1.708 0.00 0.00 +0.230 C ATOM 80 N LIG 1 -10.906 1.216 -2.797 0.00 0.00 -0.302 N ATOM 81 H LIG 1 -10.857 2.162 -3.167 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 -11.641 0.000 -1.000 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 -12.826 2.080 -1.509 0.00 0.00 +0.137 C ATOM 84 C LIG 1 -12.212 3.441 -1.187 0.00 0.00 +0.034 C BRANCH 83 86 ATOM 85 C LIG 1 -15.100 2.023 -0.646 0.00 0.00 +0.101 C ATOM 86 N LIG 1 -13.709 1.674 -0.395 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 -13.622 0.657 -0.276 0.00 0.00 +0.122 HD ENDBRANCH 83 86 ENDBRANCH 79 83 ENDBRANCH 74 80 ENDBRANCH 48 74 ENDBRANCH 47 55 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19