REMARK Name = BDB023640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.932 0.324 -0.996 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.450 1.124 0.054 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.267 0.755 0.681 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.443 1.462 1.743 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.591 0.750 1.994 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.691 -0.497 1.225 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.045 2.486 2.264 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.465 -0.377 0.344 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.008 -1.158 -0.695 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.677 -2.248 -1.086 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.178 -0.822 -1.357 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.030 -0.563 0.474 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.126 -1.278 0.998 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.362 -1.295 0.345 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.530 -0.582 -0.837 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -7.059 -0.575 -1.622 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.473 0.146 -1.372 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.237 0.162 -0.719 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.247 0.659 -1.737 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 C LIG 1 4.357 -0.439 -1.488 0.00 0.00 +0.148 C ATOM 21 C LIG 1 5.792 0.024 -1.832 0.00 0.00 +0.072 C ATOM 22 C LIG 1 6.614 0.295 -0.583 0.00 0.00 +0.163 C ATOM 23 O LIG 1 6.767 -0.868 0.227 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 5.636 -1.734 0.244 0.00 0.00 +0.163 C ATOM 25 C LIG 1 4.336 -1.002 -0.050 0.00 0.00 +0.072 C ATOM 26 F LIG 1 4.074 -1.497 -2.324 0.00 0.00 -0.238 F ENDBRANCH 19 20 BRANCH 19 28 ATOM 27 C LIG 1 3.965 1.409 -4.162 0.00 0.00 +0.007 C ATOM 28 C LIG 1 2.884 0.855 -3.245 0.00 0.00 +0.039 C ENDBRANCH 19 28 BRANCH 19 29 ATOM 29 O LIG 1 3.746 1.915 -1.245 0.00 0.00 -0.381 OA ATOM 30 H LIG 1 3.144 2.615 -1.554 0.00 0.00 +0.211 HD ENDBRANCH 19 29 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -1.519 -1.519 2.215 0.00 0.00 -0.345 OA BRANCH 31 32 ATOM 32 C LIG 1 -1.434 -2.870 1.775 0.00 0.00 +0.191 C BRANCH 32 33 ATOM 33 C LIG 1 -0.029 -3.424 1.992 0.00 0.00 +0.184 C BRANCH 33 34 ATOM 34 O LIG 1 0.092 -4.726 1.433 0.00 0.00 -0.393 OA ATOM 35 H LIG 1 0.025 -4.639 0.466 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 36 ATOM 36 C LIG 1 -2.538 1.137 3.034 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C LIG 1 -3.808 1.784 2.513 0.00 0.00 +0.146 A ATOM 38 N LIG 1 -3.704 2.744 1.567 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 -4.858 3.271 1.104 0.00 0.00 +0.133 A ATOM 40 C LIG 1 -6.100 2.883 1.545 0.00 0.00 +0.088 A ATOM 41 C LIG 1 -6.105 1.911 2.518 0.00 0.00 +0.133 A ATOM 42 N LIG 1 -4.983 1.351 3.021 0.00 0.00 -0.237 NA BRANCH 40 43 ATOM 43 C LIG 1 -7.298 3.450 1.033 0.00 0.00 +0.102 C ATOM 44 N LIG 1 -8.275 3.916 0.615 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12