REMARK Name = BDB030944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.253 -2.018 1.028 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.226 -2.559 2.199 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.567 -2.350 2.414 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.368 -1.665 1.574 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.811 -1.173 0.464 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.519 -1.314 0.167 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.856 0.452 -0.332 0.00 0.00 +0.080 A ATOM 8 C LIG 1 4.900 -0.952 -0.438 0.00 0.00 +0.172 A ATOM 9 C LIG 1 3.766 -1.697 -0.078 0.00 0.00 +0.091 A ATOM 10 C LIG 1 2.577 -1.088 0.325 0.00 0.00 +0.013 A ATOM 11 C LIG 1 1.639 -2.129 0.608 0.00 0.00 +0.026 A ATOM 12 C LIG 1 2.271 -3.329 0.352 0.00 0.00 +0.093 A ATOM 13 C LIG 1 2.531 0.321 0.378 0.00 0.00 +0.013 A ATOM 14 N LIG 1 3.558 -3.058 -0.031 0.00 0.00 -0.357 N ATOM 15 H LIG 1 4.255 -3.750 -0.282 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 3.671 1.074 0.058 0.00 0.00 +0.028 A BRANCH 7 18 ATOM 17 C LIG 1 6.260 2.500 -0.636 0.00 0.00 +0.404 C ATOM 18 N LIG 1 6.038 1.155 -0.636 0.00 0.00 -0.248 N ATOM 19 H LIG 1 6.858 0.600 -0.846 0.00 0.00 +0.158 HD ATOM 20 O LIG 1 5.461 3.394 -0.404 0.00 0.00 -0.226 OA BRANCH 17 22 ATOM 21 C LIG 1 7.943 4.088 -0.991 0.00 0.00 +0.282 C ATOM 22 O LIG 1 7.565 2.711 -0.956 0.00 0.00 -0.453 OA ENDBRANCH 17 22 ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 O LIG 1 6.082 -1.544 -0.836 0.00 0.00 -0.430 OA BRANCH 23 24 ATOM 24 C LIG 1 5.915 -2.154 -2.110 0.00 0.00 +0.541 C ATOM 25 F LIG 1 7.139 -2.194 -2.694 0.00 0.00 -0.166 F ATOM 26 F LIG 1 5.537 -3.443 -1.914 0.00 0.00 -0.166 F ENDBRANCH 23 24 ENDBRANCH 8 23 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 0.598 -3.311 3.177 0.00 0.00 +0.421 C ATOM 28 F LIG 1 1.763 -2.692 3.508 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -0.047 -3.509 4.364 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.934 -4.558 2.745 0.00 0.00 -0.166 F ENDBRANCH 2 27 BRANCH 5 31 ATOM 31 N LIG 1 -2.562 -0.465 -0.459 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -1.889 0.036 -1.030 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.668 0.326 0.073 0.00 0.00 +0.087 C ATOM 34 C LIG 1 -4.968 -0.510 0.150 0.00 0.00 +0.103 C ATOM 35 N LIG 1 -6.154 0.272 0.545 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 -6.022 0.581 1.509 0.00 0.00 +0.123 HD ATOM 37 C LIG 1 -6.399 1.441 -0.317 0.00 0.00 +0.014 C ATOM 38 C LIG 1 -7.520 2.268 0.342 0.00 0.00 +0.027 C ATOM 39 C LIG 1 -6.895 0.997 -1.705 0.00 0.00 +0.027 C ATOM 40 C LIG 1 -5.133 2.319 -0.423 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -3.893 1.534 -0.849 0.00 0.00 +0.025 C ENDBRANCH 31 33 ENDBRANCH 5 31 TORSDOF 8