REMARK Name = BDB039249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.305 -4.470 0.177 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.100 -3.152 0.543 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.779 -2.539 0.434 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.751 -1.050 0.664 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.918 -0.322 0.992 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.866 1.065 1.180 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.664 1.772 1.079 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.509 1.041 0.772 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.179 1.391 0.595 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.521 0.233 0.299 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.290 -0.807 0.282 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.242 -1.040 1.082 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.541 -0.333 0.568 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.056 -2.513 1.435 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.331 -5.098 0.415 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.997 0.120 0.022 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.661 -0.873 0.998 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.738 -2.289 0.425 0.00 0.00 +0.018 C ATOM 19 C LIG 1 -3.591 -2.357 -0.869 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -3.046 -3.462 -1.796 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -3.553 -1.002 -1.633 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -2.225 -0.271 -1.451 0.00 0.00 +0.012 C BRANCH 19 23 ATOM 23 C LIG 1 -5.050 -2.696 -0.514 0.00 0.00 +0.311 C ATOM 24 O LIG 1 -6.006 -1.962 -0.726 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.222 -3.901 0.076 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.404 -4.411 0.220 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 3.413 -6.358 -0.885 0.00 0.00 +0.282 C ATOM 28 O LIG 1 3.237 -5.001 -0.480 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -0.326 2.763 0.708 0.00 0.00 +0.090 C ATOM 30 C LIG 1 -1.258 2.937 1.911 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 -0.903 3.285 -0.624 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -0.978 4.793 -0.685 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -2.187 5.459 -0.440 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -2.246 6.852 -0.482 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.101 7.593 -0.768 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.105 6.941 -1.015 0.00 0.00 +0.000 A ATOM 37 C LIG 1 0.168 5.547 -0.974 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 7