REMARK Name = BDB023559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.344 1.371 -0.571 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.064 1.688 -1.051 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.009 0.840 -0.739 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.390 0.994 -1.119 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.070 -0.057 -0.551 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.204 -1.012 0.170 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.832 1.907 -1.790 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.136 -0.318 0.026 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.401 -0.663 0.453 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.620 -1.792 1.139 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.489 0.172 0.175 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.223 -2.395 -0.533 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.597 -3.519 0.045 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.598 -4.769 -0.588 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.213 -4.921 -1.824 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.212 -6.454 -2.602 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.817 -3.831 -2.438 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.814 -2.583 -1.803 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.558 2.268 -0.817 0.00 0.00 +0.131 C ATOM 20 C LIG 1 3.252 3.703 -1.267 0.00 0.00 +0.053 C BRANCH 19 24 ATOM 21 C LIG 1 7.160 -0.216 -3.312 0.00 0.00 +0.150 C ATOM 22 N LIG 1 5.945 0.465 -2.945 0.00 0.00 -0.339 N ATOM 23 C LIG 1 5.631 0.956 -1.713 0.00 0.00 +0.113 A ATOM 24 C LIG 1 4.382 1.540 -1.855 0.00 0.00 +0.095 A ATOM 25 N LIG 1 3.951 1.403 -3.167 0.00 0.00 -0.237 NA ATOM 26 C LIG 1 4.909 0.750 -3.787 0.00 0.00 +0.199 A ENDBRANCH 19 24 BRANCH 19 27 ATOM 27 O LIG 1 4.261 2.377 0.436 0.00 0.00 -0.378 OA ATOM 28 H LIG 1 3.660 2.858 1.031 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.795 -1.046 1.460 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.082 -1.510 2.592 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 -1.698 -0.851 3.798 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -2.819 -1.509 4.553 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -1.453 -1.400 5.176 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 -1.790 0.580 3.696 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 -2.229 0.807 2.842 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -3.520 -0.047 -0.429 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -4.079 1.123 0.375 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -3.416 1.547 1.490 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -3.942 2.616 2.151 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -5.103 3.270 1.772 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -5.702 4.602 2.674 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -5.788 2.804 0.658 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -5.271 1.721 -0.052 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10