REMARK Name = BDB038741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.295 -0.618 0.094 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -3.018 -0.332 -0.411 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.895 -0.930 0.151 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.016 -1.781 1.185 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.236 -2.101 1.679 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.386 -1.534 1.144 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.604 -0.651 -0.345 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.578 -1.194 0.164 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.800 -1.954 1.086 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.671 -0.657 -0.657 0.00 0.00 +0.045 A ATOM 11 C LIG 1 1.122 0.179 -1.617 0.00 0.00 +0.018 A ATOM 12 C LIG 1 1.944 0.822 -2.512 0.00 0.00 +0.129 A ATOM 13 C LIG 1 3.323 0.620 -2.444 0.00 0.00 +0.043 A ATOM 14 C LIG 1 3.880 -0.242 -1.470 0.00 0.00 -0.030 A ATOM 15 F LIG 1 1.427 1.637 -3.438 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.033 -0.886 -0.554 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -0.354 0.226 -1.476 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 5.378 -0.428 -1.391 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 N LIG 1 5.979 0.710 -0.700 0.00 0.00 -0.303 NA ATOM 20 H LIG 1 5.585 0.760 0.242 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 7.459 0.652 -0.602 0.00 0.00 +0.068 C ATOM 22 C LIG 1 7.989 2.037 -0.183 0.00 0.00 +0.162 C ATOM 23 C LIG 1 9.421 2.047 -0.705 0.00 0.00 +0.193 C ATOM 24 O LIG 1 9.508 1.068 -1.760 0.00 0.00 -0.375 OA ATOM 25 C LIG 1 8.207 0.487 -1.935 0.00 0.00 +0.184 C ATOM 26 C LIG 1 7.910 -0.413 0.414 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 O LIG 1 7.229 3.068 -0.836 0.00 0.00 -0.388 OA ATOM 28 H LIG 1 6.354 2.661 -1.006 0.00 0.00 +0.210 HD ENDBRANCH 22 27 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 30 ATOM 29 C LIG 1 -6.416 0.774 0.314 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.497 0.031 -0.469 0.00 0.00 -0.007 A ATOM 31 C LIG 1 -5.763 -0.111 -1.847 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -6.900 0.453 -2.433 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -7.807 1.168 -1.653 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -7.566 1.322 -0.286 0.00 0.00 +0.031 A BRANCH 29 37 ATOM 35 C LIG 1 -4.174 2.418 1.806 0.00 0.00 +0.152 C ATOM 36 N LIG 1 -5.260 1.676 2.387 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -6.258 0.976 1.754 0.00 0.00 +0.164 A ATOM 38 N LIG 1 -7.089 0.525 2.676 0.00 0.00 -0.129 NA ATOM 39 N LIG 1 -6.612 0.891 3.912 0.00 0.00 -0.138 NA ATOM 40 C LIG 1 -5.513 1.579 3.722 0.00 0.00 +0.225 A ENDBRANCH 29 37 BRANCH 33 41 ATOM 41 C LIG 1 -8.977 1.741 -2.250 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -9.915 2.213 -2.745 0.00 0.00 -0.191 NA ENDBRANCH 33 41 ENDBRANCH 1 30 BRANCH 5 43 ATOM 43 C LIG 1 -3.325 -3.070 2.833 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -3.767 -4.494 2.582 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -2.341 -4.212 2.949 0.00 0.00 +0.010 C ENDBRANCH 5 43 TORSDOF 9