REMARK Name = BDB025529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.971 0.644 0.921 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.741 0.056 0.616 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.307 0.241 0.600 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.295 0.651 1.206 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.397 -0.650 -0.658 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -1.726 -1.154 -1.028 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.492 -1.711 0.019 0.00 0.00 +0.241 C ATOM 8 O LIG 1 -2.083 -2.670 0.676 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -1.456 -2.145 -2.070 0.00 0.00 +0.140 C ATOM 10 C LIG 1 -0.147 -2.836 -1.649 0.00 0.00 +0.134 C ATOM 11 C LIG 1 0.536 -1.861 -0.685 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 -0.402 -4.066 -0.975 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -1.005 -3.868 -0.225 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -3.821 -0.997 0.288 0.00 0.00 +0.197 C BRANCH 14 15 ATOM 15 N LIG 1 -4.519 -0.736 -0.968 0.00 0.00 -0.239 N ATOM 16 N LIG 1 -5.007 -1.744 -1.721 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -5.581 -1.204 -2.788 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 -5.466 0.151 -2.681 0.00 0.00 +0.086 A ATOM 19 C LIG 1 -4.792 0.478 -1.532 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 -6.017 1.160 -3.712 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -7.408 0.959 -4.255 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -7.134 2.086 -3.304 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 14 15 BRANCH 14 23 ATOM 23 C LIG 1 -4.723 -1.758 1.277 0.00 0.00 +0.023 C ATOM 24 C LIG 1 -5.998 -1.023 1.777 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -5.202 -0.587 3.021 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -4.261 -1.776 2.764 0.00 0.00 +0.006 C ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 27 ATOM 27 C LIG 1 1.246 1.378 2.156 0.00 0.00 +0.163 C BRANCH 27 31 ATOM 28 N LIG 1 1.722 0.822 4.513 0.00 0.00 -0.328 N ATOM 29 H LIG 1 1.947 0.115 5.203 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 1.055 1.528 4.799 0.00 0.00 +0.145 HD ATOM 31 C LIG 1 1.740 0.380 3.218 0.00 0.00 +0.231 C ATOM 32 O LIG 1 2.171 -0.739 2.951 0.00 0.00 -0.274 OA ENDBRANCH 27 31 BRANCH 27 33 ATOM 33 C LIG 1 2.246 2.527 1.944 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 3.547 2.125 1.288 0.00 0.00 -0.045 A ATOM 35 C LIG 1 3.692 2.192 -0.104 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.884 1.791 -0.716 0.00 0.00 +0.009 A ATOM 37 C LIG 1 5.964 1.311 0.043 0.00 0.00 -0.018 A ATOM 38 C LIG 1 5.810 1.255 1.437 0.00 0.00 +0.009 A ATOM 39 C LIG 1 4.619 1.656 2.054 0.00 0.00 +0.004 A BRANCH 37 40 ATOM 40 C LIG 1 7.215 0.873 -0.601 0.00 0.00 -0.018 A ATOM 41 C LIG 1 7.882 1.692 -1.529 0.00 0.00 +0.008 A ATOM 42 C LIG 1 9.069 1.275 -2.139 0.00 0.00 +0.001 A ATOM 43 C LIG 1 9.612 0.031 -1.829 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.966 -0.799 -0.916 0.00 0.00 +0.001 A ATOM 45 C LIG 1 7.779 -0.381 -0.309 0.00 0.00 +0.008 A ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 1 27 TORSDOF 11