REMARK Name = BDB041140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.611 -0.849 0.998 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.127 -0.496 1.819 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.996 -0.880 1.258 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -2.433 -1.316 2.510 0.00 0.00 +0.178 A ATOM 5 C LIG 1 -3.801 -1.378 2.674 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.692 -1.060 1.714 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -4.171 -0.678 0.534 0.00 0.00 +0.169 A ATOM 8 N LIG 1 -2.857 -0.562 0.271 0.00 0.00 -0.209 NA BRANCH 7 9 ATOM 9 C LIG 1 -5.098 -0.304 -0.518 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -5.917 0.822 -0.424 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -6.785 1.153 -1.417 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -6.818 0.364 -2.497 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -6.077 -0.727 -2.691 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -5.229 -1.037 -1.689 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -5.888 1.740 0.787 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -4.685 2.621 1.041 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -5.979 3.239 0.609 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -4.459 -2.181 -1.816 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -4.595 -2.831 -3.075 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 7 9 BRANCH 4 20 ATOM 20 O LIG 1 -1.486 -1.601 3.455 0.00 0.00 -0.490 OA ATOM 21 C LIG 1 -1.942 -2.240 4.641 0.00 0.00 +0.277 C ENDBRANCH 4 20 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -0.231 -0.168 -0.228 0.00 0.00 +0.138 C BRANCH 22 27 ATOM 23 C LIG 1 3.371 1.100 -0.180 0.00 0.00 +0.131 A ATOM 24 C LIG 1 4.104 -0.070 -0.427 0.00 0.00 +0.059 A ATOM 25 C LIG 1 3.400 -1.259 -0.660 0.00 0.00 +0.015 A ATOM 26 C LIG 1 2.004 -1.288 -0.600 0.00 0.00 +0.006 A ATOM 27 C LIG 1 1.277 -0.123 -0.315 0.00 0.00 -0.027 A ATOM 28 C LIG 1 1.975 1.072 -0.096 0.00 0.00 +0.051 A BRANCH 24 29 ATOM 29 C LIG 1 5.568 -0.099 -0.476 0.00 0.00 +0.145 A ATOM 30 N LIG 1 6.415 0.318 0.528 0.00 0.00 -0.333 N ATOM 31 C LIG 1 6.049 0.803 1.838 0.00 0.00 +0.150 C ATOM 32 C LIG 1 7.704 0.140 0.102 0.00 0.00 +0.119 A ATOM 33 C LIG 1 7.613 -0.421 -1.158 0.00 0.00 +0.162 A ATOM 34 N LIG 1 6.274 -0.575 -1.488 0.00 0.00 -0.223 NA BRANCH 33 35 ATOM 35 C LIG 1 8.720 -0.834 -2.083 0.00 0.00 +0.436 C ATOM 36 F LIG 1 8.717 -0.123 -3.242 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.947 -0.644 -1.521 0.00 0.00 -0.164 F ATOM 38 F LIG 1 8.654 -2.148 -2.421 0.00 0.00 -0.164 F ENDBRANCH 33 35 ENDBRANCH 24 29 BRANCH 23 40 ATOM 39 C LIG 1 4.191 2.976 -1.213 0.00 0.00 +0.277 C ATOM 40 O LIG 1 3.992 2.306 0.035 0.00 0.00 -0.494 OA ENDBRANCH 23 40 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 10