REMARK Name = BDB033214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.933 1.274 1.071 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.308 1.152 -0.307 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.836 1.458 -0.668 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.040 0.216 -0.894 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.373 0.573 -1.574 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.773 1.949 -1.316 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.807 2.927 -1.845 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.652 2.460 -1.800 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.764 2.056 0.759 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.074 1.014 2.231 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.788 1.542 2.163 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.295 2.301 3.167 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.105 2.549 4.207 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.364 2.120 4.349 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.827 1.360 3.338 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.587 0.237 1.224 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.319 -1.417 1.323 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.001 -1.024 1.594 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.104 -1.938 2.160 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.549 -3.213 2.511 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.880 -3.565 2.297 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.304 -4.784 2.656 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.777 -2.675 1.718 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.598 -0.368 -0.554 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -7.284 -0.439 0.811 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.781 0.287 1.673 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -7.397 -2.648 -1.614 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.999 -1.173 -1.652 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -5.489 -0.992 -1.807 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -8.572 0.685 -0.937 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -9.794 0.119 -1.666 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.903 1.809 -1.733 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.143 2.308 -1.737 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.349 1.484 -1.208 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.154 1.105 0.157 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 5.363 0.640 0.771 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.128 -0.394 -0.085 0.00 0.00 +0.103 C ATOM 38 C LIG 1 5.247 -0.899 -1.230 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.676 0.251 -2.064 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.356 0.207 -0.664 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 7.558 0.016 -1.640 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 8.739 0.224 0.275 0.00 0.00 +0.097 S ATOM 43 O LIG 1 9.771 0.855 -0.509 0.00 0.00 -0.141 OA ATOM 44 O LIG 1 8.368 0.690 1.586 0.00 0.00 -0.141 OA BRANCH 42 45 ATOM 45 N LIG 1 9.064 -1.438 0.326 0.00 0.00 -0.167 NA ATOM 46 C LIG 1 9.536 -2.026 -0.950 0.00 0.00 +0.133 C BRANCH 45 47 ATOM 47 C LIG 1 9.830 -1.977 1.500 0.00 0.00 +0.074 C ATOM 48 C LIG 1 11.040 -1.129 1.879 0.00 0.00 +0.025 C ATOM 49 C LIG 1 8.890 -2.211 2.679 0.00 0.00 +0.025 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 12