REMARK Name = BDB033316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.002 1.957 -0.175 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.112 1.971 -1.253 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.368 2.744 -2.335 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.488 3.479 -2.270 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.338 3.538 -1.225 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.085 2.768 -0.146 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.923 1.201 -1.243 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.856 1.434 -0.300 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.091 0.762 -1.328 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.440 1.459 -1.491 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.297 1.228 -0.236 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.002 -0.043 0.434 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.605 -1.102 -0.485 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.265 -0.761 -1.157 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.996 1.176 -2.348 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 2.972 -0.427 1.467 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.470 -0.594 1.108 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.196 -0.825 2.320 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.612 -0.688 2.151 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.157 -1.329 0.857 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.158 -2.342 0.307 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.753 -1.750 0.142 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.412 -0.275 -0.159 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 6.625 -0.030 -0.758 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 8.812 -0.398 -1.089 0.00 0.00 +0.033 S ATOM 26 O LIG 1 9.024 -1.797 -1.379 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 8.657 0.577 -2.144 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.164 0.201 -0.041 0.00 0.00 +0.148 C ATOM 29 C LIG 1 10.947 -0.850 0.695 0.00 0.00 +0.029 C ATOM 30 C LIG 1 11.535 -0.197 -0.524 0.00 0.00 +0.029 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -3.814 1.193 0.952 0.00 0.00 -0.434 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.930 -0.870 0.106 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -3.954 -0.176 0.840 0.00 0.00 +0.143 A ATOM 34 C LIG 1 -3.053 -0.912 1.627 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -3.077 -2.310 1.626 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.012 -2.976 0.845 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -4.030 -4.317 0.837 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.937 -2.274 0.084 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -7.164 0.203 -0.130 0.00 0.00 -0.286 N ATOM 40 C LIG 1 -5.960 -0.211 -0.715 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -5.708 -0.105 -1.914 0.00 0.00 -0.270 OA BRANCH 39 43 ATOM 42 C LIG 1 -8.960 1.965 -0.387 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -8.142 0.847 -1.032 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -9.060 -0.202 -1.664 0.00 0.00 +0.028 C ENDBRANCH 39 43 BRANCH 39 45 ATOM 45 C LIG 1 -7.601 -0.212 1.227 0.00 0.00 +0.221 C BRANCH 45 46 ATOM 46 C LIG 1 -7.294 0.724 2.403 0.00 0.00 +0.405 C ATOM 47 F LIG 1 -7.803 1.961 2.236 0.00 0.00 -0.169 F ATOM 48 F LIG 1 -7.851 0.219 3.533 0.00 0.00 -0.169 F ATOM 49 F LIG 1 -5.973 0.835 2.640 0.00 0.00 -0.169 F ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 12