REMARK Name = BDB031194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.789 -0.556 -1.560 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -2.690 0.254 -1.696 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.553 -0.162 -2.525 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -0.825 1.146 -2.826 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -1.006 1.941 -1.537 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.431 1.564 -1.108 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.788 -1.682 -2.082 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.700 -1.138 -1.758 0.00 0.00 +0.129 A ATOM 9 N LIG 1 -1.151 -2.400 -1.453 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -2.074 -2.752 -1.693 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 -0.181 -3.033 -0.733 0.00 0.00 +0.117 A ATOM 12 C LIG 1 0.873 -2.142 -0.654 0.00 0.00 +0.143 A ATOM 13 N LIG 1 0.514 -0.954 -1.277 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 2.146 -2.393 0.041 0.00 0.00 +0.266 C ATOM 15 N LIG 1 3.292 -1.708 -0.383 0.00 0.00 -0.298 N ATOM 16 C LIG 1 3.318 -0.764 -1.492 0.00 0.00 +0.132 C ATOM 17 O LIG 1 2.190 -3.193 0.977 0.00 0.00 -0.268 OA BRANCH 15 18 ATOM 18 C LIG 1 4.482 -1.768 0.467 0.00 0.00 +0.126 C BRANCH 18 19 ATOM 19 C LIG 1 4.498 -0.660 1.537 0.00 0.00 +0.120 C BRANCH 19 20 ATOM 20 N LIG 1 5.762 -0.647 2.274 0.00 0.00 -0.342 N ATOM 21 H LIG 1 5.633 -0.596 3.284 0.00 0.00 +0.146 HD BRANCH 20 22 ATOM 22 C LIG 1 6.851 0.117 1.849 0.00 0.00 +0.027 A ATOM 23 C LIG 1 7.938 0.264 2.725 0.00 0.00 +0.023 A ATOM 24 C LIG 1 9.097 0.953 2.346 0.00 0.00 +0.002 A ATOM 25 C LIG 1 9.199 1.492 1.068 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.146 1.331 0.172 0.00 0.00 +0.002 A ATOM 27 C LIG 1 6.992 0.638 0.555 0.00 0.00 +0.023 A ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 28 ATOM 28 O LIG 1 -0.860 3.329 -1.797 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -0.909 3.791 -0.940 0.00 0.00 +0.210 HD ENDBRANCH 5 28 BRANCH 1 30 ATOM 30 C LIG 1 -5.029 -0.128 -0.756 0.00 0.00 +0.146 C BRANCH 30 34 ATOM 31 C LIG 1 -4.200 -0.607 2.792 0.00 0.00 +0.255 A ATOM 32 N LIG 1 -4.145 0.722 2.673 0.00 0.00 -0.040 NA ATOM 33 O LIG 1 -4.475 0.982 1.351 0.00 0.00 -0.355 OA ATOM 34 C LIG 1 -4.692 -0.194 0.698 0.00 0.00 +0.153 A ATOM 35 C LIG 1 -4.540 -1.239 1.585 0.00 0.00 +0.115 A BRANCH 31 37 ATOM 36 C LIG 1 -3.659 -0.359 5.049 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -3.953 -1.235 3.963 0.00 0.00 -0.478 OA ENDBRANCH 31 37 ENDBRANCH 30 34 BRANCH 30 38 ATOM 38 C LIG 1 -5.736 1.170 -1.209 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.867 1.246 -2.738 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -7.142 1.265 -0.596 0.00 0.00 +0.008 C ENDBRANCH 30 38 ENDBRANCH 1 30 TORSDOF 11