REMARK Name = BDB016506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.161 -3.511 -2.721 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 0.046 -2.884 -1.678 0.00 0.00 +0.267 C ATOM 3 C LIG 1 -0.929 -3.012 -0.586 0.00 0.00 +0.126 A ATOM 4 N LIG 1 -1.988 -2.167 -0.616 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 -2.950 -2.377 0.320 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -2.893 -3.422 1.242 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -1.802 -4.288 1.220 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.042 -1.419 0.343 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -5.127 -1.248 1.232 0.00 0.00 +0.144 A ATOM 10 N LIG 1 -5.901 -0.207 0.911 0.00 0.00 -0.179 NA ATOM 11 N LIG 1 -5.236 0.370 -0.111 0.00 0.00 -0.271 N ATOM 12 C LIG 1 -5.738 1.617 -0.648 0.00 0.00 +0.144 C ATOM 13 C LIG 1 -4.733 2.551 -1.338 0.00 0.00 +0.035 C ATOM 14 C LIG 1 -4.062 3.595 -0.447 0.00 0.00 +0.092 C ATOM 15 S LIG 1 -2.755 3.063 0.682 0.00 0.00 -0.042 S ATOM 16 O LIG 1 -3.319 1.877 1.678 0.00 0.00 -0.162 OA ATOM 17 C LIG 1 -1.596 2.342 -0.510 0.00 0.00 +0.108 C ATOM 18 C LIG 1 -0.411 1.688 0.193 0.00 0.00 +0.116 C ATOM 19 N LIG 1 -0.786 0.477 0.907 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -1.630 0.511 1.480 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 0.036 -0.587 1.216 0.00 0.00 +0.266 C ATOM 22 O LIG 1 -0.308 -1.429 2.042 0.00 0.00 -0.268 OA ATOM 23 C LIG 1 1.339 -0.640 0.554 0.00 0.00 +0.168 A ATOM 24 C LIG 1 1.771 -1.341 -0.617 0.00 0.00 +0.084 A ATOM 25 C LIG 1 3.086 -0.947 -0.774 0.00 0.00 +0.132 A ATOM 26 N LIG 1 3.379 -0.102 0.252 0.00 0.00 -0.266 N ATOM 27 N LIG 1 2.331 0.137 1.044 0.00 0.00 -0.164 NA ATOM 28 C LIG 1 -4.208 -0.399 -0.572 0.00 0.00 +0.118 A ATOM 29 C LIG 1 -0.795 -4.085 0.286 0.00 0.00 +0.033 A ATOM 30 N LIG 1 1.228 -2.198 -1.557 0.00 0.00 -0.277 N ATOM 31 H LIG 1 1.813 -2.375 -2.366 0.00 0.00 +0.155 HD ENDROOT BRANCH 26 32 ATOM 32 C LIG 1 4.655 0.543 0.536 0.00 0.00 +0.112 C ATOM 33 C LIG 1 5.770 -0.472 0.786 0.00 0.00 +0.055 C ATOM 34 C LIG 1 7.064 0.243 1.161 0.00 0.00 +0.162 C ATOM 35 O LIG 1 7.147 1.569 0.634 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 6.565 1.693 -0.657 0.00 0.00 +0.162 C ATOM 37 C LIG 1 5.052 1.547 -0.557 0.00 0.00 +0.055 C ENDBRANCH 26 32 TORSDOF 1