REMARK Name = BDB041451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.615 -0.288 0.326 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.766 0.170 1.641 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.845 -0.199 2.652 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.249 -1.000 2.305 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.267 -1.262 3.683 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -0.257 -0.361 4.713 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.439 -1.480 0.983 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.825 0.155 4.044 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.542 -1.134 0.034 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.490 0.204 -0.833 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 4.341 -2.134 -0.473 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.822 -0.724 -0.263 0.00 0.00 -0.017 A ATOM 13 C LIG 1 6.161 -0.481 0.119 0.00 0.00 +0.116 A ATOM 14 N LIG 1 7.188 -1.361 0.365 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 8.266 -0.664 0.697 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 7.932 0.637 0.645 0.00 0.00 -0.247 N ATOM 17 C LIG 1 8.915 1.642 0.948 0.00 0.00 +0.175 C ATOM 18 C LIG 1 6.618 0.816 0.306 0.00 0.00 +0.089 A ATOM 19 C LIG 1 5.809 1.937 0.147 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.480 1.704 -0.223 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.964 0.408 -0.439 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 1.738 1.393 -1.485 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 2.150 1.618 -2.917 0.00 0.00 +0.306 C ATOM 24 O LIG 1 3.281 1.465 -3.353 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 1.141 2.058 -3.703 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 0.268 2.151 -3.248 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.674 -2.238 0.526 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.705 -1.296 0.059 0.00 0.00 -0.292 NA ATOM 29 C LIG 1 -4.058 -1.704 0.458 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -5.133 -0.590 0.367 0.00 0.00 +0.011 C ATOM 31 C LIG 1 -5.358 -0.055 -1.066 0.00 0.00 +0.042 C ATOM 32 C LIG 1 -4.266 0.855 -1.566 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -2.957 0.397 -1.737 0.00 0.00 +0.062 A ATOM 34 N LIG 1 -1.949 1.190 -2.201 0.00 0.00 -0.216 NA ATOM 35 C LIG 1 -2.255 2.465 -2.476 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -3.514 3.015 -2.343 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -4.536 2.190 -1.884 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -2.598 -1.033 -1.385 0.00 0.00 +0.140 C BRANCH 30 39 ATOM 39 C LIG 1 -6.485 -0.993 0.946 0.00 0.00 -0.006 C ATOM 40 C LIG 1 -6.735 -2.207 1.811 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -7.251 -2.175 0.400 0.00 0.00 +0.004 C ENDBRANCH 30 39 BRANCH 35 42 ATOM 42 O LIG 1 -1.194 3.205 -2.911 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 -1.528 4.093 -3.118 0.00 0.00 +0.294 HD ENDBRANCH 35 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9