REMARK Name = BDB017785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.944 -1.239 -0.012 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.838 -0.456 -0.652 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.184 -1.833 0.060 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.574 -2.429 1.068 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.019 -1.232 1.130 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 1.058 -2.320 0.932 0.00 0.00 +0.011 C ATOM 7 C LIG 1 0.503 -3.747 0.973 0.00 0.00 +0.005 C ATOM 8 C LIG 1 1.743 -4.613 1.148 0.00 0.00 +0.000 C ATOM 9 C LIG 1 2.739 -3.758 1.928 0.00 0.00 +0.000 C ATOM 10 C LIG 1 2.120 -2.367 2.033 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 11 ATOM 11 C LIG 1 0.580 0.181 1.303 0.00 0.00 +0.127 C BRANCH 11 13 ATOM 12 C LIG 1 1.694 1.963 0.032 0.00 0.00 +0.241 C ATOM 13 N LIG 1 1.246 0.665 0.105 0.00 0.00 -0.310 N ATOM 14 H LIG 1 1.673 -0.003 -0.524 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 1.506 2.808 0.898 0.00 0.00 -0.271 OA BRANCH 12 17 ATOM 16 C LIG 1 2.091 1.865 -2.383 0.00 0.00 +0.019 C ATOM 17 C LIG 1 2.527 2.247 -1.169 0.00 0.00 +0.021 C BRANCH 17 18 ATOM 18 C LIG 1 3.764 3.078 -0.947 0.00 0.00 +0.124 C BRANCH 18 19 ATOM 19 N LIG 1 4.983 2.264 -0.775 0.00 0.00 -0.294 NA ATOM 20 C LIG 1 6.206 3.096 -0.862 0.00 0.00 +0.113 C ATOM 21 C LIG 1 6.807 3.456 0.506 0.00 0.00 +0.175 C ATOM 22 O LIG 1 7.179 2.304 1.274 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 6.377 1.151 0.981 0.00 0.00 +0.175 C ATOM 24 C LIG 1 4.963 1.517 0.506 0.00 0.00 +0.113 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 11 13 ENDBRANCH 5 11 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 -3.036 -1.836 -1.233 0.00 0.00 +0.165 C BRANCH 25 26 ATOM 26 N LIG 1 -4.388 -2.256 -0.847 0.00 0.00 -0.304 N ATOM 27 H LIG 1 -4.503 -2.510 0.133 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -5.279 -2.764 -1.763 0.00 0.00 +0.213 C ATOM 29 O LIG 1 -5.055 -2.778 -2.968 0.00 0.00 -0.276 OA BRANCH 28 30 ATOM 30 C LIG 1 -6.550 -3.287 -1.126 0.00 0.00 +0.092 C ATOM 31 C LIG 1 -7.543 -3.797 -2.154 0.00 0.00 +0.013 C ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.024 -0.543 -2.055 0.00 0.00 +0.094 C BRANCH 32 33 ATOM 33 C LIG 1 -3.272 0.683 -1.233 0.00 0.00 +0.082 A ATOM 34 S LIG 1 -4.860 1.272 -0.976 0.00 0.00 -0.072 S ATOM 35 C LIG 1 -4.226 2.565 -0.031 0.00 0.00 +0.041 A ATOM 36 C LIG 1 -2.834 2.454 0.014 0.00 0.00 +0.079 A ATOM 37 C LIG 1 -2.102 3.417 0.738 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -2.774 4.454 1.395 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -4.160 4.538 1.333 0.00 0.00 +0.042 A ATOM 40 CL LIG 1 -4.968 5.823 2.148 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -4.914 3.602 0.623 0.00 0.00 +0.037 A ATOM 42 N LIG 1 -2.303 1.377 -0.678 0.00 0.00 -0.244 NA ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 3 25 TORSDOF 12