REMARK Name = BDB056344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.585 -0.511 -0.327 0.00 0.00 +0.180 C ATOM 2 C LIG 1 1.850 0.841 -0.959 0.00 0.00 +0.108 C ATOM 3 C LIG 1 3.298 1.351 -1.001 0.00 0.00 +0.031 C ATOM 4 N LIG 1 0.899 1.826 -0.405 0.00 0.00 -0.263 N ATOM 5 C LIG 1 0.973 2.524 0.807 0.00 0.00 +0.241 C ATOM 6 O LIG 1 0.170 3.415 1.100 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.277 1.955 -1.198 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -1.049 0.843 -1.611 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -2.126 1.135 -2.476 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -2.454 2.434 -2.882 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -1.705 3.504 -2.436 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -0.858 -0.544 -1.190 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.622 3.263 -1.605 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.354 -1.198 -0.954 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.448 -2.424 -1.172 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.679 -1.617 0.467 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.703 -1.451 -0.501 0.00 0.00 -0.301 N ATOM 18 H LIG 1 2.486 -2.261 -1.086 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 3.771 -0.874 1.446 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 4.651 -2.784 0.184 0.00 0.00 +0.137 C ATOM 21 C LIG 1 4.760 -3.711 1.403 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 6.731 -1.514 0.625 0.00 0.00 +0.101 C ATOM 23 N LIG 1 5.943 -2.283 -0.347 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 6.497 -3.090 -0.636 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 2.072 2.209 1.779 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 1.450 2.040 3.438 0.00 0.00 -0.025 S ATOM 27 O LIG 1 0.453 0.982 3.438 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 2.617 1.936 4.306 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 0.652 3.573 3.862 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 -2.017 -1.474 -1.278 0.00 0.00 +0.149 C BRANCH 30 31 ATOM 31 C LIG 1 -3.279 -1.056 -0.516 0.00 0.00 -0.019 A ATOM 32 C LIG 1 -4.571 -1.121 -1.149 0.00 0.00 -0.013 A ATOM 33 C LIG 1 -5.709 -0.677 -0.426 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -6.985 -0.692 -1.016 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -7.176 -1.165 -2.313 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.092 -1.633 -3.034 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.572 -0.223 0.892 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -4.335 -0.226 1.524 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -4.814 -1.609 -2.463 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -3.189 -0.662 0.850 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -1.899 -0.662 1.631 0.00 0.00 +0.044 C ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 7