REMARK Name = BDB026021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.771 -0.129 0.570 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.270 0.210 -0.713 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.914 0.006 -1.037 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.023 -0.398 -0.074 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.464 -0.625 1.215 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.373 -0.995 2.198 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.819 -0.498 1.532 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -6.539 -2.976 -0.307 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.734 -2.145 0.697 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.649 -1.620 1.750 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.836 -2.602 2.821 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.158 -0.334 2.297 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.623 -0.169 2.245 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -4.144 -0.186 0.848 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.955 -1.034 -0.071 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.448 -0.537 -0.401 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.143 0.365 -1.181 0.00 0.00 +0.124 A ATOM 18 N LIG 1 3.451 0.260 -1.503 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 4.137 -0.785 -1.013 0.00 0.00 +0.218 A ATOM 20 N LIG 1 3.555 -1.719 -0.246 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 2.241 -1.575 0.041 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 5.474 -0.917 -1.336 0.00 0.00 -0.297 N ATOM 23 C LIG 1 6.102 0.227 -2.005 0.00 0.00 +0.123 C ATOM 24 C LIG 1 7.602 -0.047 -2.233 0.00 0.00 +0.103 C ATOM 25 N LIG 1 8.357 -0.252 -0.979 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 7.525 -0.888 0.066 0.00 0.00 +0.103 C ATOM 27 C LIG 1 6.327 -1.717 -0.451 0.00 0.00 +0.123 C BRANCH 25 28 ATOM 28 C LIG 1 9.633 -0.945 -1.208 0.00 0.00 +0.057 C ATOM 29 C LIG 1 10.822 -0.142 -1.663 0.00 0.00 +0.020 C ATOM 30 C LIG 1 10.780 -0.690 -0.267 0.00 0.00 +0.020 C ENDBRANCH 25 28 ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 31 ATOM 31 N LIG 1 -3.052 0.768 -1.746 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.763 0.590 -2.701 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -4.024 1.742 -1.695 0.00 0.00 +0.249 C ATOM 34 O LIG 1 -4.698 1.991 -2.694 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.216 2.598 -0.503 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -3.206 3.422 0.025 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -3.503 4.195 1.166 0.00 0.00 +0.051 A ATOM 38 C LIG 1 -4.783 4.191 1.711 0.00 0.00 +0.124 A ATOM 39 F LIG 1 -5.041 4.943 2.788 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -5.798 3.440 1.140 0.00 0.00 +0.039 A ATOM 41 C LIG 1 -5.519 2.651 0.026 0.00 0.00 +0.016 A BRANCH 36 42 ATOM 42 C LIG 1 -1.836 3.556 -0.581 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -1.737 3.193 -1.887 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.385 4.845 -0.539 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -0.897 2.831 0.088 0.00 0.00 -0.166 F ENDBRANCH 36 42 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7