REMARK Name = BDB022497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.188 0.306 -0.501 0.00 0.00 +0.055 A ATOM 2 C LIG 1 1.486 1.586 0.021 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.491 2.570 0.009 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.775 2.290 -0.510 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.079 1.024 -1.035 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.079 0.036 -1.023 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.784 1.819 0.544 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.764 1.984 2.019 0.00 0.00 +0.120 C ATOM 9 C LIG 1 4.146 2.471 2.505 0.00 0.00 +0.103 C ATOM 10 N LIG 1 4.504 3.816 1.997 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 5.955 3.965 1.920 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.850 4.101 0.701 0.00 0.00 +0.103 C ATOM 13 C LIG 1 3.546 2.867 -0.180 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -2.416 0.737 -1.576 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -2.603 0.363 -2.914 0.00 0.00 +0.131 A ATOM 16 F LIG 1 -1.553 0.277 -3.746 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -3.869 0.087 -3.425 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -4.985 0.178 -2.596 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -4.840 0.546 -1.251 0.00 0.00 -0.033 A ATOM 20 C LIG 1 -3.555 0.826 -0.754 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 -6.052 0.639 -0.346 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -6.780 -0.633 -0.226 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 -8.066 -0.422 0.472 0.00 0.00 +0.113 C ATOM 24 C LIG 1 -8.821 -1.746 0.667 0.00 0.00 +0.175 C ATOM 25 O LIG 1 -8.033 -2.684 1.411 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 -6.800 -2.938 0.723 0.00 0.00 +0.175 C ATOM 27 C LIG 1 -5.997 -1.643 0.522 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 2.243 -1.946 -0.848 0.00 0.00 +0.250 C ATOM 29 N LIG 1 2.245 -0.628 -0.460 0.00 0.00 -0.280 N ATOM 30 H LIG 1 3.088 -0.222 -0.059 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.297 -2.579 -1.303 0.00 0.00 -0.270 OA BRANCH 28 36 ATOM 32 C LIG 1 6.612 -3.242 1.478 0.00 0.00 +0.048 C ATOM 33 C LIG 1 5.657 -3.262 0.317 0.00 0.00 +0.004 A ATOM 34 C LIG 1 4.419 -2.585 0.348 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 3.968 -1.739 1.795 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 3.559 -2.635 -0.766 0.00 0.00 +0.056 A ATOM 37 C LIG 1 3.923 -3.389 -1.894 0.00 0.00 +0.017 A ATOM 38 C LIG 1 5.140 -4.063 -1.926 0.00 0.00 +0.039 A ATOM 39 C LIG 1 5.991 -3.991 -0.830 0.00 0.00 +0.128 A ATOM 40 F LIG 1 7.158 -4.649 -0.889 0.00 0.00 -0.205 F ENDBRANCH 28 36 ENDBRANCH 1 29 TORSDOF 6