REMARK Name = BDB054634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.656 0.984 -0.608 0.00 0.00 -0.293 N ATOM 2 H LIG 1 -0.832 1.179 -0.059 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.656 0.064 -1.611 0.00 0.00 +0.303 C ATOM 4 N LIG 1 -0.443 -0.557 -1.852 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.708 -0.494 -0.945 0.00 0.00 +0.115 C ATOM 6 C LIG 1 1.721 -1.628 -1.173 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.174 -1.663 -2.644 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.067 -1.304 -3.635 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.324 -1.412 -3.027 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -2.673 -0.178 -2.256 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.870 1.668 -0.140 0.00 0.00 +0.117 C BRANCH 11 12 ATOM 12 C LIG 1 -2.422 2.972 0.576 0.00 0.00 +0.105 C BRANCH 12 14 ATOM 13 C LIG 1 -0.988 3.927 2.270 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -1.328 2.715 1.538 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -1.694 2.017 2.199 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.717 0.694 0.741 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 -5.255 0.837 0.623 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -5.775 0.371 -0.748 0.00 0.00 +0.006 C ATOM 19 C LIG 1 -7.302 0.422 -0.810 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.834 1.810 -0.467 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.307 2.296 0.881 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.780 2.245 0.942 0.00 0.00 +0.006 C ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 O LIG 1 -3.350 0.807 2.129 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 -3.757 0.048 2.585 0.00 0.00 +0.210 HD ENDBRANCH 16 23 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 25 ATOM 25 C LIG 1 2.908 -1.510 -0.181 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 3.891 -2.658 -0.340 0.00 0.00 -0.017 A ATOM 27 C LIG 1 3.598 -3.938 0.158 0.00 0.00 +0.026 A ATOM 28 C LIG 1 4.502 -4.985 -0.014 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 4.129 -6.546 0.604 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 5.705 -4.777 -0.684 0.00 0.00 +0.020 A ATOM 31 C LIG 1 6.008 -3.513 -1.185 0.00 0.00 +0.002 A ATOM 32 C LIG 1 5.105 -2.461 -1.017 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 O LIG 1 2.374 -1.562 1.150 0.00 0.00 -0.370 OA BRANCH 33 34 ATOM 34 C LIG 1 2.789 -0.498 2.013 0.00 0.00 +0.179 C BRANCH 34 35 ATOM 35 C LIG 1 4.112 -0.803 2.723 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 N LIG 1 5.276 -0.645 1.879 0.00 0.00 -0.279 N ATOM 37 H LIG 1 5.717 -1.458 1.470 0.00 0.00 +0.152 HD ATOM 38 C LIG 1 5.745 0.570 1.495 0.00 0.00 +0.400 C ATOM 39 O LIG 1 5.283 1.644 1.847 0.00 0.00 -0.226 OA BRANCH 38 40 ATOM 40 O LIG 1 6.782 0.400 0.640 0.00 0.00 -0.454 OA ATOM 41 C LIG 1 7.334 1.622 0.152 0.00 0.00 +0.282 C ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 6 25 TORSDOF 13