REMARK Name = BDB011304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.476 0.114 0.134 0.00 0.00 -0.282 N ATOM 2 C LIG 1 0.371 -0.845 -0.143 0.00 0.00 +0.154 C ATOM 3 C LIG 1 -0.777 0.094 -0.046 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.382 1.378 0.202 0.00 0.00 +0.060 A ATOM 5 C LIG 1 -1.515 2.183 0.272 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -2.614 1.341 0.097 0.00 0.00 +0.057 A ATOM 7 N LIG 1 -2.139 0.032 -0.082 0.00 0.00 -0.338 N ATOM 8 C LIG 1 1.047 1.436 0.319 0.00 0.00 +0.249 C ATOM 9 O LIG 1 1.713 2.429 0.553 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 8.946 0.131 2.467 0.00 0.00 +0.129 C ATOM 11 N LIG 1 7.530 0.068 2.201 0.00 0.00 -0.302 N ATOM 12 H LIG 1 6.963 0.723 2.718 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 7.097 -0.102 0.909 0.00 0.00 +0.302 C ATOM 14 N LIG 1 5.709 -0.086 0.767 0.00 0.00 -0.286 N ATOM 15 C LIG 1 4.830 -0.594 1.823 0.00 0.00 +0.111 C ATOM 16 C LIG 1 3.404 -0.074 1.691 0.00 0.00 +0.041 C ATOM 17 C LIG 1 2.861 -0.331 0.282 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.790 0.301 -0.757 0.00 0.00 +0.041 C ATOM 19 C LIG 1 5.209 -0.232 -0.599 0.00 0.00 +0.111 C ATOM 20 O LIG 1 7.872 -0.244 -0.033 0.00 0.00 -0.253 OA ENDBRANCH 1 17 BRANCH 2 21 ATOM 21 C LIG 1 0.545 -1.511 -1.494 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.725 -2.903 -1.568 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.902 -3.536 -2.801 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.908 -2.782 -3.972 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.125 -3.563 -5.489 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 0.743 -1.401 -3.921 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.565 -0.769 -2.689 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 -4.024 1.729 0.100 0.00 0.00 +0.078 A ATOM 29 C LIG 1 -4.910 1.466 1.135 0.00 0.00 +0.230 A ATOM 30 N LIG 1 -6.208 1.828 1.126 0.00 0.00 -0.159 NA ATOM 31 C LIG 1 -6.622 2.499 0.045 0.00 0.00 +0.321 A ATOM 32 N LIG 1 -5.861 2.823 -1.013 0.00 0.00 -0.202 NA ATOM 33 C LIG 1 -4.572 2.432 -0.953 0.00 0.00 +0.131 A BRANCH 29 34 ATOM 34 O LIG 1 -4.424 0.763 2.226 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 -5.367 0.638 3.285 0.00 0.00 +0.279 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 O LIG 1 -7.954 2.852 0.068 0.00 0.00 -0.466 OA ATOM 37 C LIG 1 -8.350 3.606 -1.069 0.00 0.00 +0.280 C ENDBRANCH 31 36 ENDBRANCH 6 28 BRANCH 7 38 ATOM 38 C LIG 1 -2.981 -1.151 -0.271 0.00 0.00 +0.081 C ATOM 39 C LIG 1 -3.094 -1.547 -1.742 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -2.582 -2.333 0.613 0.00 0.00 +0.030 C ENDBRANCH 7 38 TORSDOF 6