REMARK Name = BDB021544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.771 0.072 1.517 0.00 0.00 +0.123 A ATOM 2 C LIG 1 2.922 0.465 0.480 0.00 0.00 +0.069 A ATOM 3 C LIG 1 1.511 0.485 0.615 0.00 0.00 +0.045 A ATOM 4 N LIG 1 0.799 0.954 -0.500 0.00 0.00 -0.331 N ATOM 5 C LIG 1 -0.491 0.360 -0.899 0.00 0.00 +0.123 C ATOM 6 C LIG 1 -0.939 -0.858 -0.094 0.00 0.00 +0.127 C ATOM 7 N LIG 1 -1.374 -0.467 1.241 0.00 0.00 -0.293 N ATOM 8 C LIG 1 -0.479 0.036 2.179 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -0.821 0.377 3.312 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.832 2.424 -0.581 0.00 0.00 +0.129 C ATOM 11 C LIG 1 0.971 0.072 1.847 0.00 0.00 +0.058 A ATOM 12 C LIG 1 1.829 -0.317 2.894 0.00 0.00 +0.018 A ATOM 13 C LIG 1 3.213 -0.322 2.727 0.00 0.00 +0.046 A ENDROOT BRANCH 1 14 ATOM 14 O LIG 1 5.136 0.011 1.471 0.00 0.00 -0.486 OA BRANCH 14 19 ATOM 15 N LIG 1 8.437 -0.490 -0.746 0.00 0.00 -0.300 NA ATOM 16 C LIG 1 8.245 0.898 -0.286 0.00 0.00 +0.125 C ATOM 17 C LIG 1 7.211 1.022 0.831 0.00 0.00 +0.220 C ATOM 18 F LIG 1 7.141 2.333 1.212 0.00 0.00 -0.240 F ATOM 19 C LIG 1 5.823 0.579 0.341 0.00 0.00 +0.210 C ATOM 20 C LIG 1 5.926 -0.462 -0.785 0.00 0.00 +0.063 C ATOM 21 C LIG 1 7.204 -1.292 -0.671 0.00 0.00 +0.088 C BRANCH 15 23 ATOM 22 C LIG 1 9.742 -1.852 -2.371 0.00 0.00 +0.020 C ATOM 23 C LIG 1 9.080 -0.512 -2.067 0.00 0.00 +0.081 C ENDBRANCH 15 23 ENDBRANCH 14 19 ENDBRANCH 1 14 BRANCH 7 24 ATOM 24 C LIG 1 -2.806 -0.518 1.566 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 C LIG 1 -3.698 0.383 0.689 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 O LIG 1 -3.287 1.754 0.772 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -4.102 2.271 0.606 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -5.175 0.278 1.134 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 -6.021 1.269 0.425 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -6.331 0.864 -0.963 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -7.352 -0.246 -1.090 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -8.288 -0.485 -0.067 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -9.248 -1.494 -0.223 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -9.291 -2.250 -1.393 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.376 -2.006 -2.414 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.216 0.291 1.226 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -7.414 -1.006 -2.267 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.291 1.514 1.136 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8