REMARK Name = BDB023619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.321 0.050 -1.489 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.884 1.046 -0.593 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.579 0.994 -0.131 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.092 1.885 0.817 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.396 1.439 0.949 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.631 0.193 0.211 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.454 2.810 1.386 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.311 -0.010 -0.486 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.097 -0.984 -1.370 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.731 -1.973 -1.725 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.400 -0.963 -1.868 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.754 0.343 -0.833 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.658 -0.708 -1.081 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.674 -0.576 -2.033 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.792 0.603 -2.761 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.050 0.770 -3.921 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.897 1.648 -2.557 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.882 1.516 -1.605 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.775 0.002 -1.989 0.00 0.00 +0.137 C BRANCH 19 23 ATOM 20 C LIG 1 6.417 -3.683 0.224 0.00 0.00 +0.150 C ATOM 21 N LIG 1 5.616 -2.513 -0.030 0.00 0.00 -0.339 N ATOM 22 C LIG 1 5.208 -2.058 -1.248 0.00 0.00 +0.113 A ATOM 23 C LIG 1 4.467 -0.915 -0.991 0.00 0.00 +0.095 A ATOM 24 N LIG 1 4.438 -0.690 0.380 0.00 0.00 -0.237 NA ATOM 25 C LIG 1 5.134 -1.663 0.920 0.00 0.00 +0.199 A ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 4.353 1.399 -2.178 0.00 0.00 +0.031 C ATOM 27 C LIG 1 5.812 1.585 -2.540 0.00 0.00 +0.007 C ATOM 28 C LIG 1 5.306 2.071 -1.211 0.00 0.00 +0.007 C ENDBRANCH 19 26 BRANCH 19 29 ATOM 29 O LIG 1 3.768 -0.595 -3.299 0.00 0.00 -0.377 OA ATOM 30 H LIG 1 3.355 0.055 -3.888 0.00 0.00 +0.211 HD ENDBRANCH 19 29 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.024 -0.788 1.178 0.00 0.00 -0.342 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.073 -1.705 1.694 0.00 0.00 +0.149 C ATOM 33 C LIG 1 -1.777 -2.721 2.588 0.00 0.00 +0.191 C ATOM 34 O LIG 1 -0.808 -3.208 3.526 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 0.340 -2.350 3.462 0.00 0.00 +0.162 C ATOM 36 C LIG 1 -0.071 -1.128 2.671 0.00 0.00 +0.062 C ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 37 ATOM 37 C LIG 1 -2.255 1.933 2.020 0.00 0.00 +0.166 C BRANCH 37 38 ATOM 38 C LIG 1 -3.717 2.082 1.668 0.00 0.00 +0.059 A ATOM 39 N LIG 1 -4.090 3.209 1.008 0.00 0.00 -0.257 NA ATOM 40 C LIG 1 -5.391 3.322 0.643 0.00 0.00 +0.130 A ATOM 41 C LIG 1 -6.353 2.362 0.910 0.00 0.00 +0.070 A ATOM 42 C LIG 1 -5.961 1.219 1.601 0.00 0.00 +0.022 A ATOM 43 C LIG 1 -4.629 1.076 1.987 0.00 0.00 +0.026 A BRANCH 41 44 ATOM 44 C LIG 1 -7.703 2.549 0.485 0.00 0.00 +0.101 C ATOM 45 N LIG 1 -8.803 2.702 0.147 0.00 0.00 -0.191 NA ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10