REMARK Name = BDB023720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.045 -1.744 -1.268 0.00 0.00 +0.140 C ATOM 2 N LIG 1 -1.068 -1.688 -2.208 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -2.417 -1.675 -1.942 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.243 -1.501 -2.846 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.590 -1.544 -3.577 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.935 -1.472 -3.481 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.238 -2.132 -2.137 0.00 0.00 +0.062 C ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 1.177 1.093 0.926 0.00 0.00 +0.134 C ATOM 9 C LIG 1 0.608 1.742 -0.371 0.00 0.00 +0.265 C ATOM 10 O LIG 1 0.585 2.942 -0.614 0.00 0.00 -0.271 OA ATOM 11 N LIG 1 0.195 0.746 -1.246 0.00 0.00 -0.166 NA ATOM 12 C LIG 1 0.315 -0.387 -0.607 0.00 0.00 +0.109 C ATOM 13 N LIG 1 0.772 -0.299 0.689 0.00 0.00 -0.316 N ATOM 14 H LIG 1 1.365 -1.033 1.055 0.00 0.00 +0.148 HD ATOM 15 C LIG 1 0.452 1.668 2.141 0.00 0.00 +0.047 C BRANCH 8 19 ATOM 16 C LIG 1 5.530 1.127 1.327 0.00 0.00 -0.010 A ATOM 17 C LIG 1 4.922 1.670 0.191 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.528 1.672 0.055 0.00 0.00 +0.007 A ATOM 19 C LIG 1 2.701 1.135 1.056 0.00 0.00 -0.016 A ATOM 20 C LIG 1 3.326 0.589 2.195 0.00 0.00 +0.007 A ATOM 21 C LIG 1 4.718 0.589 2.329 0.00 0.00 +0.009 A BRANCH 16 24 ATOM 22 C LIG 1 7.335 2.547 3.599 0.00 0.00 +0.067 C ATOM 23 C LIG 1 7.784 1.717 2.449 0.00 0.00 +0.053 A ATOM 24 C LIG 1 6.983 1.131 1.478 0.00 0.00 +0.042 A ATOM 25 S LIG 1 7.971 0.287 0.351 0.00 0.00 -0.075 S ATOM 26 C LIG 1 9.359 0.758 1.233 0.00 0.00 +0.156 A ATOM 27 N LIG 1 9.146 1.492 2.301 0.00 0.00 -0.252 NA ENDBRANCH 16 24 ENDBRANCH 8 19 ENDBRANCH 1 12 BRANCH 6 28 ATOM 28 O LIG 1 1.570 -2.185 -4.532 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 2.527 -2.024 -4.459 0.00 0.00 +0.210 HD ENDBRANCH 6 28 BRANCH 3 30 ATOM 30 C LIG 1 -2.900 -1.895 -0.486 0.00 0.00 +0.168 C BRANCH 30 31 ATOM 31 C LIG 1 -3.456 -3.331 -0.228 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -3.894 -3.444 1.249 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -2.364 -4.390 -0.474 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -4.670 -3.674 -1.115 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -3.916 -0.868 -0.267 0.00 0.00 -0.269 N ATOM 36 H LIG 1 -4.636 -0.782 -0.975 0.00 0.00 +0.153 HD ATOM 37 C LIG 1 -3.592 0.325 0.304 0.00 0.00 +0.401 C ATOM 38 O LIG 1 -2.579 0.533 0.952 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.560 1.222 0.018 0.00 0.00 -0.445 OA BRANCH 39 40 ATOM 40 C LIG 1 -4.442 2.602 0.449 0.00 0.00 +0.107 C ATOM 41 C LIG 1 -3.220 3.279 -0.183 0.00 0.00 +0.055 C ATOM 42 C LIG 1 -4.428 2.709 1.977 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -5.711 3.286 -0.081 0.00 0.00 +0.055 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 3 30 TORSDOF 9