REMARK Name = BDB012152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.041 0.768 1.107 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.069 -0.126 1.534 0.00 0.00 -0.009 A ATOM 3 C LIG 1 -0.363 -1.473 2.126 0.00 0.00 +0.047 C ATOM 4 C LIG 1 1.278 0.400 1.369 0.00 0.00 +0.056 A ATOM 5 C LIG 1 1.267 1.683 0.851 0.00 0.00 +0.036 A ATOM 6 S LIG 1 -0.328 2.237 0.590 0.00 0.00 -0.073 S ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.510 2.581 0.488 0.00 0.00 +0.027 A ATOM 8 C LIG 1 2.424 3.852 -0.042 0.00 0.00 +0.203 A ATOM 9 O LIG 1 3.660 4.369 -0.263 0.00 0.00 -0.470 OA ATOM 10 C LIG 1 4.551 3.426 0.132 0.00 0.00 +0.195 A ATOM 11 C LIG 1 3.895 2.310 0.599 0.00 0.00 +0.050 A ENDBRANCH 5 7 BRANCH 4 12 ATOM 12 C LIG 1 2.480 -0.347 1.710 0.00 0.00 +0.246 C ATOM 13 N LIG 1 2.680 -1.435 0.896 0.00 0.00 -0.307 N ATOM 14 H LIG 1 2.104 -1.531 0.066 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 3.225 -0.035 2.632 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 3.876 -2.242 0.958 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 C LIG 1 4.911 -1.676 0.030 0.00 0.00 +0.037 A ATOM 18 C LIG 1 4.597 -1.847 -1.428 0.00 0.00 +0.254 A ATOM 19 O LIG 1 3.559 -2.383 -1.810 0.00 0.00 -0.268 OA ATOM 20 N LIG 1 5.521 -1.365 -2.318 0.00 0.00 -0.326 N ATOM 21 H LIG 1 5.285 -1.483 -3.296 0.00 0.00 +0.169 HD ATOM 22 C LIG 1 6.692 -0.744 -1.963 0.00 0.00 +0.016 A ATOM 23 C LIG 1 7.579 -0.271 -3.072 0.00 0.00 +0.063 C ATOM 24 C LIG 1 6.979 -0.592 -0.662 0.00 0.00 +0.024 A ATOM 25 C LIG 1 6.072 -1.072 0.373 0.00 0.00 -0.039 A ATOM 26 C LIG 1 6.543 -0.812 1.778 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 4 12 BRANCH 1 27 ATOM 27 N LIG 1 -2.399 0.534 1.089 0.00 0.00 -0.322 N BRANCH 27 28 ATOM 28 C LIG 1 -2.882 -0.432 0.071 0.00 0.00 +0.074 C ATOM 29 C LIG 1 -3.304 0.247 -1.243 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -4.777 0.644 -1.351 0.00 0.00 +0.020 C ATOM 31 C LIG 1 -5.766 -0.378 -0.746 0.00 0.00 +0.056 C ATOM 32 C LIG 1 -5.070 -1.681 -0.315 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -3.940 -1.375 0.666 0.00 0.00 +0.024 C BRANCH 31 34 ATOM 34 N LIG 1 -6.982 -0.638 -1.542 0.00 0.00 -0.305 NA ATOM 35 C LIG 1 -7.800 0.564 -1.712 0.00 0.00 +0.104 C ATOM 36 C LIG 1 -6.746 -1.285 -2.831 0.00 0.00 +0.104 C ENDBRANCH 31 34 ENDBRANCH 27 28 BRANCH 27 38 ATOM 37 C LIG 1 -3.142 1.921 2.997 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -3.315 1.605 1.516 0.00 0.00 +0.102 C ENDBRANCH 27 38 ENDBRANCH 1 27 TORSDOF 8