REMARK Name = BDB012355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.394 -0.673 1.437 0.00 0.00 +0.220 A ATOM 2 N LIG 1 2.764 -0.677 1.716 0.00 0.00 -0.182 N ATOM 3 N LIG 1 3.016 -1.212 2.952 0.00 0.00 -0.170 NA ATOM 4 C LIG 1 1.817 -1.537 3.430 0.00 0.00 +0.138 A ATOM 5 C LIG 1 0.780 -1.230 2.542 0.00 0.00 +0.088 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 3.840 -0.208 0.888 0.00 0.00 +0.158 A ATOM 7 N LIG 1 3.563 0.318 -0.336 0.00 0.00 -0.236 NA ATOM 8 C LIG 1 4.594 0.751 -1.092 0.00 0.00 +0.114 A ATOM 9 C LIG 1 5.912 0.688 -0.692 0.00 0.00 +0.035 A ATOM 10 C LIG 1 6.189 0.149 0.562 0.00 0.00 +0.064 A ATOM 11 C LIG 1 5.144 -0.307 1.369 0.00 0.00 +0.063 A BRANCH 10 12 ATOM 12 C LIG 1 7.603 0.082 0.993 0.00 0.00 +0.337 C ATOM 13 O LIG 1 8.559 0.472 0.348 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 7.754 -0.471 2.208 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 8.722 -0.454 2.364 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 2 6 BRANCH 1 16 ATOM 16 O LIG 1 0.917 -0.192 0.283 0.00 0.00 -0.471 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.498 -0.245 0.099 0.00 0.00 +0.270 C BRANCH 17 19 ATOM 18 C LIG 1 -2.276 0.369 -1.591 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -0.909 0.335 -1.242 0.00 0.00 +0.031 A ATOM 20 C LIG 1 0.041 0.842 -2.145 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -0.356 1.372 -3.372 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.706 1.399 -3.704 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 -2.197 2.053 -5.220 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -2.666 0.901 -2.824 0.00 0.00 +0.066 A BRANCH 18 25 ATOM 25 O LIG 1 -3.135 -0.148 -0.656 0.00 0.00 -0.491 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.536 -0.080 -0.927 0.00 0.00 +0.232 C BRANCH 26 28 ATOM 27 C LIG 1 -5.045 0.129 1.545 0.00 0.00 +0.010 C ATOM 28 C LIG 1 -5.299 -0.674 0.266 0.00 0.00 +0.020 C ATOM 29 C LIG 1 -6.795 -0.733 -0.034 0.00 0.00 +0.010 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 9