REMARK Name = BDB034115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.175 -0.815 0.866 0.00 0.00 -0.002 A ATOM 2 C LIG 1 2.996 -2.093 1.441 0.00 0.00 +0.124 A ATOM 3 C LIG 1 2.095 -3.019 0.894 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.325 -2.674 -0.212 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.456 -1.399 -0.756 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.376 -0.480 -0.240 0.00 0.00 +0.020 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.633 -1.027 -1.919 0.00 0.00 +0.247 C ATOM 8 N LIG 1 -0.584 -0.388 -1.683 0.00 0.00 -0.297 N ATOM 9 C LIG 1 -1.108 -0.047 -0.357 0.00 0.00 +0.111 C ATOM 10 C LIG 1 -2.626 -0.168 -0.317 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -3.302 0.721 -1.374 0.00 0.00 +0.176 C ATOM 12 C LIG 1 -2.347 1.134 -2.501 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -1.378 0.015 -2.841 0.00 0.00 +0.111 C ATOM 14 O LIG 1 1.059 -1.314 -3.035 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 O LIG 1 -3.762 1.937 -0.754 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.041 1.890 -0.272 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -6.145 1.548 -1.063 0.00 0.00 +0.069 A ATOM 18 C LIG 1 -7.458 1.536 -0.550 0.00 0.00 +0.036 A ATOM 19 C LIG 1 -7.614 1.943 0.781 0.00 0.00 +0.061 A ATOM 20 C LIG 1 -6.514 2.312 1.557 0.00 0.00 +0.129 A ATOM 21 F LIG 1 -6.707 2.691 2.827 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.229 2.296 1.041 0.00 0.00 +0.084 A BRANCH 18 23 ATOM 23 N LIG 1 -8.525 1.185 -1.379 0.00 0.00 -0.327 N ATOM 24 C LIG 1 -8.412 -0.095 -2.121 0.00 0.00 +0.120 C ATOM 25 C LIG 1 -9.030 -1.258 -1.307 0.00 0.00 +0.100 C ATOM 26 N LIG 1 -10.434 -1.019 -0.920 0.00 0.00 -0.313 NA ATOM 27 H LIG 1 -10.741 -1.764 -0.298 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 -10.540 0.271 -0.207 0.00 0.00 +0.100 C ATOM 29 C LIG 1 -9.923 1.460 -0.983 0.00 0.00 +0.120 C ENDBRANCH 18 23 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 1 33 ATOM 30 C LIG 1 5.405 1.365 -0.972 0.00 0.00 -0.006 C ATOM 31 C LIG 1 5.047 2.278 0.214 0.00 0.00 +0.004 C ATOM 32 C LIG 1 4.031 1.647 1.181 0.00 0.00 +0.008 C ATOM 33 C LIG 1 4.234 0.134 1.433 0.00 0.00 +0.023 C ATOM 34 C LIG 1 5.648 -0.294 1.006 0.00 0.00 +0.008 C ATOM 35 C LIG 1 5.971 0.018 -0.459 0.00 0.00 +0.004 C BRANCH 30 37 ATOM 36 C LIG 1 6.631 1.048 -3.198 0.00 0.00 +0.011 C ATOM 37 C LIG 1 6.304 2.051 -2.068 0.00 0.00 -0.035 C ATOM 38 C LIG 1 7.623 2.594 -1.487 0.00 0.00 +0.011 C ATOM 39 C LIG 1 5.547 3.232 -2.717 0.00 0.00 +0.011 C ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 2 40 ATOM 40 O LIG 1 3.784 -2.427 2.514 0.00 0.00 -0.487 OA BRANCH 40 41 ATOM 41 C LIG 1 3.072 -2.997 3.626 0.00 0.00 +0.188 C ATOM 42 C LIG 1 3.620 -2.376 4.911 0.00 0.00 +0.125 C ATOM 43 N LIG 1 4.824 -3.164 5.220 0.00 0.00 -0.312 NA ATOM 44 H LIG 1 5.551 -2.882 4.554 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 4.441 -4.545 4.906 0.00 0.00 +0.084 C ATOM 46 C LIG 1 3.433 -4.474 3.763 0.00 0.00 +0.061 C ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 8