REMARK Name = BDB019645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.464 1.453 0.005 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.441 0.111 -0.232 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -1.623 -0.543 -0.235 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -2.829 0.118 -0.000 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.838 1.503 0.233 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.619 2.183 0.236 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.556 -1.981 -0.538 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -0.684 -2.873 0.116 0.00 0.00 +0.050 A ATOM 9 C LIG 1 0.247 -2.425 1.209 0.00 0.00 +0.066 C ATOM 10 N LIG 1 -0.610 -4.199 -0.185 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 -1.422 -4.668 -1.151 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -1.348 -5.973 -1.446 0.00 0.00 -0.184 F ATOM 13 C LIG 1 -2.316 -3.884 -1.850 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -2.380 -2.529 -1.540 0.00 0.00 +0.016 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.927 1.257 -0.123 0.00 0.00 -0.304 N ATOM 16 H LIG 1 1.675 0.283 -0.261 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.874 2.130 0.015 0.00 0.00 +0.263 C ATOM 18 O LIG 1 0.985 3.342 0.138 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 C LIG 1 3.314 1.665 -0.207 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.663 2.142 -1.618 0.00 0.00 +0.033 C BRANCH 19 23 ATOM 21 C LIG 1 5.942 -0.313 1.741 0.00 0.00 +0.124 A ATOM 22 C LIG 1 5.104 0.717 1.304 0.00 0.00 +0.051 A ATOM 23 C LIG 1 4.216 0.526 0.235 0.00 0.00 -0.021 A ATOM 24 C LIG 1 4.179 -0.731 -0.394 0.00 0.00 +0.051 A ATOM 25 C LIG 1 4.996 -1.773 0.049 0.00 0.00 +0.124 A ATOM 26 C LIG 1 5.883 -1.554 1.108 0.00 0.00 +0.091 A BRANCH 21 28 ATOM 27 C LIG 1 7.640 -0.991 3.260 0.00 0.00 +0.277 C ATOM 28 O LIG 1 6.758 0.020 2.787 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 25 29 ATOM 29 O LIG 1 5.029 -3.038 -0.472 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 3.983 -3.390 -1.370 0.00 0.00 +0.277 C ENDBRANCH 25 29 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -4.133 2.232 0.497 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 N LIG 1 -5.056 1.992 -0.595 0.00 0.00 -0.313 N ATOM 33 H LIG 1 -4.631 2.174 -1.501 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 -6.307 2.497 -0.595 0.00 0.00 +0.176 C ATOM 35 N LIG 1 -7.011 2.464 0.565 0.00 0.00 -0.316 N ATOM 36 H LIG 1 -6.897 1.602 1.083 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -8.382 2.793 0.232 0.00 0.00 +0.127 C ATOM 38 C LIG 1 -8.222 3.412 -1.160 0.00 0.00 +0.163 C ATOM 39 N LIG 1 -6.884 2.983 -1.655 0.00 0.00 -0.255 NA ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9