REMARK Name = BDB054565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.549 -2.254 -0.285 0.00 0.00 +0.067 C ATOM 2 C LIG 1 1.228 -0.787 -0.250 0.00 0.00 +0.057 A ATOM 3 N LIG 1 2.280 0.055 -0.573 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 2.106 1.357 -0.569 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.792 1.880 -0.225 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -0.231 1.023 0.090 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -1.327 1.811 0.366 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -0.878 3.109 0.193 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.444 3.148 -0.176 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.001 -0.340 0.075 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.764 1.402 0.782 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.785 2.291 1.038 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.873 1.537 1.371 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -4.629 0.207 1.341 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -3.341 0.135 0.988 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -6.188 2.019 1.751 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -7.210 1.838 0.649 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -7.253 0.586 0.081 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -6.573 -0.107 0.394 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -7.988 2.739 0.340 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.221 0.209 -0.918 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 -9.353 -0.562 -0.294 0.00 0.00 -0.025 A ATOM 23 C LIG 1 -9.324 -1.963 -0.240 0.00 0.00 +0.043 A ATOM 24 C LIG 1 -10.369 -2.659 0.365 0.00 0.00 +0.126 A ATOM 25 F LIG 1 -10.328 -3.997 0.405 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -11.447 -1.992 0.928 0.00 0.00 +0.076 A ATOM 27 C LIG 1 -11.470 -0.606 0.884 0.00 0.00 +0.126 A ATOM 28 F LIG 1 -12.500 0.053 1.430 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -10.438 0.113 0.285 0.00 0.00 +0.043 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 30 ATOM 30 N LIG 1 3.111 2.256 -0.877 0.00 0.00 -0.290 N ATOM 31 H LIG 1 2.793 3.222 -0.829 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 4.409 2.049 -1.207 0.00 0.00 +0.091 A ATOM 33 S LIG 1 5.470 3.357 -1.554 0.00 0.00 +0.027 S ATOM 34 N LIG 1 6.813 2.442 -1.861 0.00 0.00 -0.212 NA ATOM 35 C LIG 1 6.503 1.153 -1.700 0.00 0.00 +0.066 A ATOM 36 C LIG 1 5.140 0.885 -1.335 0.00 0.00 +0.057 A BRANCH 35 37 ATOM 37 C LIG 1 7.568 0.112 -1.928 0.00 0.00 +0.140 C BRANCH 37 38 ATOM 38 N LIG 1 7.704 -0.777 -0.758 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 8.395 -2.016 -1.137 0.00 0.00 +0.085 C ATOM 40 C LIG 1 8.831 -2.818 0.086 0.00 0.00 +0.015 C ATOM 41 C LIG 1 9.830 -2.039 0.940 0.00 0.00 +0.002 C ATOM 42 C LIG 1 9.735 -0.532 0.712 0.00 0.00 +0.015 C ATOM 43 C LIG 1 8.303 -0.099 0.405 0.00 0.00 +0.085 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 30 32 ENDBRANCH 4 30 TORSDOF 9