REMARK Name = BDB017001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.701 0.515 0.113 0.00 0.00 +0.107 A ATOM 2 N LIG 1 1.768 0.772 1.097 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 0.595 0.653 0.519 0.00 0.00 +0.200 A ATOM 4 N LIG 1 0.722 0.337 -0.802 0.00 0.00 -0.335 N ATOM 5 C LIG 1 2.059 0.247 -1.082 0.00 0.00 +0.117 A ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 6.400 0.744 -0.414 0.00 0.00 +0.062 A ATOM 7 C LIG 1 5.037 0.733 -0.708 0.00 0.00 +0.045 A ATOM 8 C LIG 1 4.144 0.528 0.333 0.00 0.00 +0.091 A ATOM 9 N LIG 1 4.563 0.335 1.610 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 5.888 0.321 1.858 0.00 0.00 +0.112 A ATOM 11 C LIG 1 6.846 0.518 0.885 0.00 0.00 +0.035 A BRANCH 6 13 ATOM 12 O LIG 1 7.195 0.475 -2.630 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 7.349 0.962 -1.524 0.00 0.00 +0.337 C BRANCH 13 14 ATOM 14 O LIG 1 8.367 1.784 -1.198 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 8.267 2.248 -0.346 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 8 BRANCH 4 16 ATOM 16 C LIG 1 -0.363 0.151 -1.747 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 -1.219 -1.093 -1.456 0.00 0.00 +0.106 C BRANCH 17 18 ATOM 18 N LIG 1 -2.237 -0.841 -0.415 0.00 0.00 -0.294 NA BRANCH 18 19 ATOM 19 C LIG 1 -2.607 -1.991 0.449 0.00 0.00 +0.057 C ATOM 20 C LIG 1 -2.503 -3.423 0.006 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -1.571 -2.893 1.062 0.00 0.00 +0.020 C ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 -3.433 -0.201 -1.008 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 C LIG 1 -4.285 0.538 0.004 0.00 0.00 -0.033 A ATOM 24 C LIG 1 -5.635 0.196 0.184 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -6.422 0.886 1.108 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -5.862 1.919 1.849 0.00 0.00 +0.123 A ATOM 27 F LIG 1 -6.620 2.580 2.735 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -4.531 2.278 1.685 0.00 0.00 +0.038 A ATOM 29 C LIG 1 -3.742 1.591 0.761 0.00 0.00 +0.008 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 9