REMARK Name = BDB004954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.613 -0.799 1.628 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.850 -0.365 1.685 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.514 0.142 0.552 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.862 0.521 0.605 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.557 0.375 1.805 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.913 -0.129 2.938 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.569 -0.496 2.880 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.435 1.026 -0.582 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.800 1.103 -1.366 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.717 1.513 -0.752 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.582 1.642 0.104 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.043 1.953 -2.138 0.00 0.00 +0.040 A ATOM 13 C LIG 1 5.880 3.064 -2.303 0.00 0.00 +0.054 A ATOM 14 C LIG 1 6.207 3.491 -3.585 0.00 0.00 +0.159 A ATOM 15 F LIG 1 7.000 4.560 -3.740 0.00 0.00 -0.202 F ATOM 16 C LIG 1 5.718 2.818 -4.699 0.00 0.00 +0.158 A ATOM 17 F LIG 1 6.036 3.233 -5.932 0.00 0.00 -0.202 F ATOM 18 C LIG 1 4.899 1.703 -4.547 0.00 0.00 +0.042 A ATOM 19 C LIG 1 4.562 1.263 -3.264 0.00 0.00 +0.016 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -1.415 0.195 0.894 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -2.288 -0.196 0.551 0.00 0.00 +0.148 HD BRANCH 20 25 ATOM 22 C LIG 1 -3.413 4.609 0.994 0.00 0.00 +0.063 A ATOM 23 C LIG 1 -2.734 3.566 1.659 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -2.414 2.417 0.910 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -1.744 1.381 1.594 0.00 0.00 +0.130 A ATOM 26 N LIG 1 -1.411 1.480 2.888 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -1.739 2.611 3.506 0.00 0.00 +0.223 A ATOM 28 C LIG 1 -2.754 2.343 -0.465 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -3.421 3.381 -1.101 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -2.389 3.647 2.963 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -3.753 4.510 -0.370 0.00 0.00 +0.015 A BRANCH 22 35 ATOM 32 N LIG 1 -3.517 6.051 2.983 0.00 0.00 -0.325 N ATOM 33 H LIG 1 -3.772 6.914 3.441 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -3.007 5.337 3.496 0.00 0.00 +0.145 HD ATOM 35 C LIG 1 -3.822 5.883 1.666 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -4.418 6.766 1.059 0.00 0.00 -0.270 OA ENDBRANCH 22 35 ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -0.694 -2.167 0.910 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -2.031 -2.875 1.184 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 N LIG 1 -2.222 -4.191 0.560 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 -2.231 -4.144 -0.906 0.00 0.00 +0.084 C ATOM 41 C LIG 1 -2.645 -5.497 -1.489 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -1.747 -6.619 -0.979 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -1.677 -6.597 0.544 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -1.294 -5.210 1.064 0.00 0.00 +0.084 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9