REMARK Name = BDB019029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.255 0.288 -1.269 0.00 0.00 +0.109 A ATOM 2 C LIG 1 -2.082 -0.405 -0.969 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -1.273 0.050 0.076 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.661 1.159 0.844 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.841 1.839 0.541 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -3.634 1.416 -0.530 0.00 0.00 +0.029 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.016 -0.645 0.312 0.00 0.00 +0.244 C ATOM 8 N LIG 1 1.089 0.183 0.574 0.00 0.00 -0.311 N ATOM 9 H LIG 1 0.960 1.177 0.451 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 0.086 -1.862 0.199 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 2.449 -0.316 0.494 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 2.939 -0.288 -0.952 0.00 0.00 +0.020 C BRANCH 12 13 ATOM 13 C LIG 1 4.392 -0.731 -1.129 0.00 0.00 +0.020 C BRANCH 13 14 ATOM 14 C LIG 1 5.383 0.149 -0.369 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 N LIG 1 6.722 0.067 -0.912 0.00 0.00 -0.315 N ATOM 16 H LIG 1 7.036 0.817 -1.514 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.490 -1.070 -0.804 0.00 0.00 +0.214 C ATOM 18 O LIG 1 7.131 -2.078 -0.206 0.00 0.00 -0.276 OA BRANCH 17 19 ATOM 19 C LIG 1 8.847 -0.963 -1.470 0.00 0.00 +0.102 C BRANCH 19 20 ATOM 20 C LIG 1 9.981 -0.465 -0.550 0.00 0.00 -0.020 C ATOM 21 C LIG 1 11.298 -0.426 -1.375 0.00 0.00 +0.011 C ATOM 22 C LIG 1 12.477 0.052 -0.511 0.00 0.00 -0.010 C ATOM 23 C LIG 1 12.655 -0.908 0.675 0.00 0.00 +0.007 C ATOM 24 C LIG 1 11.375 -0.939 1.524 0.00 0.00 -0.010 C ATOM 25 C LIG 1 11.074 0.477 2.044 0.00 0.00 +0.007 C ATOM 26 C LIG 1 10.892 1.444 0.862 0.00 0.00 -0.010 C ATOM 27 C LIG 1 12.176 1.463 0.018 0.00 0.00 +0.007 C ATOM 28 C LIG 1 10.200 -1.419 0.653 0.00 0.00 +0.011 C ATOM 29 C LIG 1 9.714 0.962 -0.007 0.00 0.00 +0.011 C ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 30 ATOM 30 S LIG 1 -4.260 -0.237 -2.635 0.00 0.00 +0.072 S ATOM 31 O LIG 1 -4.407 0.911 -3.506 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -3.733 -1.490 -3.130 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 N LIG 1 -5.766 -0.512 -1.939 0.00 0.00 -0.213 N ATOM 34 H LIG 1 -6.364 0.314 -1.993 0.00 0.00 +0.174 HD BRANCH 33 36 ATOM 35 C LIG 1 -6.542 -0.790 0.367 0.00 0.00 +0.153 A ATOM 36 C LIG 1 -5.890 -1.328 -0.774 0.00 0.00 +0.092 A ATOM 37 C LIG 1 -5.428 -2.648 -0.761 0.00 0.00 +0.056 A ATOM 38 C LIG 1 -5.625 -3.374 0.398 0.00 0.00 +0.072 A ATOM 39 N LIG 1 -5.284 -4.699 0.701 0.00 0.00 -0.295 N ATOM 40 C LIG 1 -5.706 -4.998 2.016 0.00 0.00 +0.330 A ATOM 41 N LIG 1 -6.321 -3.823 2.504 0.00 0.00 -0.295 N ATOM 42 C LIG 1 -6.902 -3.669 3.805 0.00 0.00 +0.154 C ATOM 43 O LIG 1 -5.577 -6.057 2.612 0.00 0.00 -0.246 OA ATOM 44 C LIG 1 -4.562 -5.586 -0.166 0.00 0.00 +0.154 C ATOM 45 C LIG 1 -6.263 -2.830 1.518 0.00 0.00 +0.073 A ATOM 46 C LIG 1 -6.720 -1.532 1.539 0.00 0.00 +0.076 A BRANCH 35 47 ATOM 47 O LIG 1 -6.938 0.528 0.379 0.00 0.00 -0.454 OA BRANCH 47 50 ATOM 48 C LIG 1 -9.705 2.642 -0.643 0.00 0.00 +0.124 A ATOM 49 C LIG 1 -8.480 2.207 -0.142 0.00 0.00 +0.091 A ATOM 50 C LIG 1 -8.192 0.840 -0.107 0.00 0.00 +0.132 A ATOM 51 C LIG 1 -9.138 -0.082 -0.569 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -10.357 0.369 -1.088 0.00 0.00 +0.007 A ATOM 53 C LIG 1 -10.635 1.732 -1.140 0.00 0.00 +0.046 A BRANCH 48 54 ATOM 54 O LIG 1 -9.969 3.981 -0.731 0.00 0.00 -0.492 OA BRANCH 54 55 ATOM 55 C LIG 1 -10.535 4.457 0.498 0.00 0.00 +0.229 C BRANCH 55 57 ATOM 56 C LIG 1 -9.874 6.845 -0.022 0.00 0.00 +0.007 C ATOM 57 C LIG 1 -11.015 5.891 0.296 0.00 0.00 +0.038 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 47 50 ENDBRANCH 35 47 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 16