REMARK Name = BDB006026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.950 -0.575 1.083 0.00 0.00 +0.035 A ATOM 2 C LIG 1 1.327 -0.664 -0.163 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.051 -0.919 -0.250 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.816 -1.066 0.913 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -0.162 -1.113 2.147 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.216 -0.879 2.228 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 6.434 2.655 -0.674 0.00 0.00 +0.176 C ATOM 8 C LIG 1 7.727 1.784 -0.558 0.00 0.00 +0.238 C ATOM 9 O LIG 1 8.176 1.181 -1.538 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 8.468 1.800 0.612 0.00 0.00 -0.285 N ATOM 11 C LIG 1 8.076 2.250 1.941 0.00 0.00 +0.078 C ATOM 12 C LIG 1 9.392 2.295 2.747 0.00 0.00 +0.025 C ATOM 13 C LIG 1 10.495 2.232 1.690 0.00 0.00 +0.034 C ATOM 14 C LIG 1 7.036 1.344 2.640 0.00 0.00 +0.041 C ATOM 15 C LIG 1 6.043 0.578 1.751 0.00 0.00 +0.111 C ATOM 16 N LIG 1 5.031 1.384 1.067 0.00 0.00 -0.283 N ATOM 17 C LIG 1 3.942 0.746 0.434 0.00 0.00 +0.307 C ATOM 18 N LIG 1 3.266 -0.101 1.282 0.00 0.00 -0.269 N ATOM 19 H LIG 1 3.537 0.006 2.247 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 3.607 1.032 -0.712 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 9.870 1.379 0.587 0.00 0.00 +0.162 C ATOM 22 C LIG 1 5.441 2.669 0.499 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 6.059 2.832 -3.128 0.00 0.00 +0.230 C ATOM 24 N LIG 1 5.716 2.304 -1.906 0.00 0.00 -0.301 N ATOM 25 H LIG 1 5.078 1.513 -1.843 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 6.876 3.752 -3.238 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 5.255 2.291 -4.346 0.00 0.00 +0.137 C ATOM 28 C LIG 1 5.028 0.784 -4.323 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 7.095 1.978 -5.952 0.00 0.00 +0.101 C ATOM 30 N LIG 1 5.901 2.747 -5.609 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 6.205 3.713 -5.437 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 10.036 -0.127 0.876 0.00 0.00 +0.234 C ATOM 33 N LIG 1 11.228 -0.722 0.545 0.00 0.00 -0.310 N ATOM 34 H LIG 1 11.247 -1.713 0.759 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 9.178 -0.805 1.455 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 12.148 -0.244 -0.442 0.00 0.00 +0.081 C ATOM 37 C LIG 1 13.580 -0.740 -0.516 0.00 0.00 +0.041 C ATOM 38 C LIG 1 13.276 0.674 -0.083 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 14.153 -1.720 0.486 0.00 0.00 -0.042 A ATOM 40 C LIG 1 13.668 -3.035 0.589 0.00 0.00 +0.004 A ATOM 41 C LIG 1 14.206 -3.942 1.508 0.00 0.00 +0.000 A ATOM 42 C LIG 1 15.264 -3.559 2.329 0.00 0.00 +0.000 A ATOM 43 C LIG 1 15.788 -2.273 2.225 0.00 0.00 +0.000 A ATOM 44 C LIG 1 15.238 -1.370 1.310 0.00 0.00 +0.004 A ENDBRANCH 37 39 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 45 ATOM 45 N LIG 1 -2.227 -1.101 0.792 0.00 0.00 -0.269 N ATOM 46 H LIG 1 -2.576 -1.079 -0.153 0.00 0.00 +0.156 HD ATOM 47 C LIG 1 -3.081 -0.575 1.749 0.00 0.00 +0.307 C ATOM 48 N LIG 1 -4.430 -0.534 1.385 0.00 0.00 -0.283 N ATOM 49 C LIG 1 -5.014 -1.289 0.245 0.00 0.00 +0.141 C ATOM 50 C LIG 1 -6.529 -1.589 0.322 0.00 0.00 +0.176 C ATOM 51 C LIG 1 -7.335 -0.394 -0.209 0.00 0.00 +0.238 C ATOM 52 O LIG 1 -7.450 -0.143 -1.409 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -7.989 0.332 0.798 0.00 0.00 -0.285 N ATOM 54 C LIG 1 -7.315 1.577 1.168 0.00 0.00 +0.078 C ATOM 55 C LIG 1 -7.854 2.614 0.168 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -9.219 2.071 -0.273 0.00 0.00 +0.034 C ATOM 57 C LIG 1 -5.786 1.541 1.221 0.00 0.00 +0.041 C ATOM 58 C LIG 1 -9.358 0.735 0.459 0.00 0.00 +0.162 C ATOM 59 C LIG 1 -5.271 0.417 2.123 0.00 0.00 +0.111 C ATOM 60 O LIG 1 -2.704 -0.110 2.822 0.00 0.00 -0.252 OA BRANCH 50 61 ATOM 61 N LIG 1 -6.970 -2.722 -0.508 0.00 0.00 -0.301 N ATOM 62 H LIG 1 -7.832 -2.559 -1.025 0.00 0.00 +0.150 HD ATOM 63 C LIG 1 -6.664 -4.019 -0.170 0.00 0.00 +0.230 C ATOM 64 O LIG 1 -5.777 -4.283 0.644 0.00 0.00 -0.274 OA BRANCH 63 65 ATOM 65 C LIG 1 -7.419 -5.130 -0.959 0.00 0.00 +0.137 C ATOM 66 C LIG 1 -8.905 -4.845 -1.179 0.00 0.00 +0.034 C BRANCH 65 67 ATOM 67 N LIG 1 -7.183 -6.451 -0.314 0.00 0.00 -0.309 NA ATOM 68 H LIG 1 -6.180 -6.488 -0.083 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -7.914 -6.635 0.938 0.00 0.00 +0.101 C ENDBRANCH 65 67 ENDBRANCH 63 65 ENDBRANCH 50 61 BRANCH 58 70 ATOM 70 C LIG 1 -10.274 -0.333 -0.189 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -11.507 0.171 -0.572 0.00 0.00 -0.310 N ATOM 72 H LIG 1 -11.711 1.147 -0.402 0.00 0.00 +0.149 HD ATOM 73 O LIG 1 -9.970 -1.523 -0.259 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 -12.623 -0.673 -0.890 0.00 0.00 +0.081 C ATOM 75 C LIG 1 -14.016 -0.107 -1.101 0.00 0.00 +0.041 C ATOM 76 C LIG 1 -13.689 -0.883 0.150 0.00 0.00 +0.033 C BRANCH 75 77 ATOM 77 C LIG 1 -14.243 1.393 -1.071 0.00 0.00 -0.042 A ATOM 78 C LIG 1 -14.928 2.034 -0.019 0.00 0.00 +0.004 A ATOM 79 C LIG 1 -15.119 3.416 -0.016 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -14.649 4.194 -1.074 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -13.978 3.586 -2.131 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -13.780 2.203 -2.129 0.00 0.00 +0.004 A ENDBRANCH 75 77 ENDBRANCH 71 74 ENDBRANCH 58 70 ENDBRANCH 4 45 TORSDOF 14