REMARK Name = BDB053667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.032 0.318 2.659 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.763 0.513 1.304 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.513 0.176 0.775 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.507 -0.348 1.595 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.774 -0.529 2.953 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.028 -0.197 3.481 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.724 -0.658 0.982 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -0.780 -0.461 -0.008 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.864 -1.177 1.582 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.992 -1.471 2.767 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.022 -1.358 0.586 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -3.976 -0.244 0.675 0.00 0.00 -0.289 NA ATOM 13 C LIG 1 -5.171 -0.467 -0.140 0.00 0.00 +0.118 C ATOM 14 C LIG 1 -5.857 0.903 -0.149 0.00 0.00 +0.162 C ATOM 15 C LIG 1 -4.675 1.883 -0.175 0.00 0.00 +0.194 C ATOM 16 C LIG 1 -3.448 1.053 0.229 0.00 0.00 +0.117 C BRANCH 15 17 ATOM 17 N LIG 1 -4.902 3.002 0.798 0.00 0.00 -0.062 NA ATOM 18 O LIG 1 -4.855 4.111 0.253 0.00 0.00 -0.149 OA ENDBRANCH 15 17 BRANCH 14 19 ATOM 19 O LIG 1 -6.636 1.054 -1.339 0.00 0.00 -0.367 OA BRANCH 19 20 ATOM 20 C LIG 1 -8.065 1.056 -1.198 0.00 0.00 +0.062 C ATOM 21 C LIG 1 -8.579 -0.235 -0.551 0.00 0.00 +0.041 C ATOM 22 C LIG 1 -8.606 1.137 -2.633 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -8.539 2.295 -0.427 0.00 0.00 +0.041 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 S LIG 1 4.614 0.747 3.357 0.00 0.00 -0.048 S BRANCH 24 31 ATOM 25 C LIG 1 6.658 -1.139 0.626 0.00 0.00 +0.153 A ATOM 26 C LIG 1 7.123 -2.272 1.384 0.00 0.00 +0.105 A ATOM 27 N LIG 1 6.767 -2.354 2.697 0.00 0.00 -0.234 N ATOM 28 C LIG 1 7.304 -3.489 3.241 0.00 0.00 +0.113 A ATOM 29 C LIG 1 8.012 -4.146 2.259 0.00 0.00 +0.022 A ATOM 30 N LIG 1 6.010 -1.464 3.342 0.00 0.00 -0.139 NA ATOM 31 C LIG 1 5.624 -0.480 2.595 0.00 0.00 +0.214 A ATOM 32 C LIG 1 7.898 -3.374 1.076 0.00 0.00 +0.033 A ATOM 33 N LIG 1 5.931 -0.284 1.276 0.00 0.00 -0.203 NA BRANCH 25 34 ATOM 34 N LIG 1 7.009 -1.018 -0.704 0.00 0.00 -0.281 N ATOM 35 H LIG 1 7.663 -1.702 -1.051 0.00 0.00 +0.155 HD BRANCH 34 41 ATOM 36 C LIG 1 6.640 1.815 -4.736 0.00 0.00 +0.065 C ATOM 37 C LIG 1 6.511 1.174 -3.410 0.00 0.00 +0.035 A ATOM 38 N LIG 1 5.668 1.644 -2.445 0.00 0.00 -0.280 N ATOM 39 H LIG 1 5.053 2.450 -2.486 0.00 0.00 +0.189 HD ATOM 40 N LIG 1 5.680 0.918 -1.322 0.00 0.00 -0.158 NA ATOM 41 C LIG 1 6.593 -0.033 -1.531 0.00 0.00 +0.146 A ATOM 42 C LIG 1 7.126 0.080 -2.844 0.00 0.00 +0.068 A ENDBRANCH 34 41 ENDBRANCH 25 34 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 10