REMARK Name = BDB040923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.355 -1.200 -0.639 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.917 -0.041 -0.070 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.179 1.005 0.449 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.096 2.063 0.621 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.328 1.702 0.248 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.831 3.450 1.077 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.290 0.929 0.663 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.727 -0.551 0.643 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.249 0.360 0.025 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.043 -1.341 -0.501 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.714 -2.103 -1.208 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.949 1.821 -0.385 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.865 2.800 0.051 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.520 3.628 -0.862 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.271 3.482 -2.219 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.900 4.275 -3.095 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.380 2.522 -2.680 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.724 1.691 -1.768 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.444 -0.411 0.059 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.424 -1.751 0.460 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.611 -2.486 0.505 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.822 -1.881 0.171 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.852 -0.536 -0.194 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.669 0.203 -0.240 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.176 -0.745 0.555 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.494 -1.359 -0.190 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.022 -0.362 1.566 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.627 0.182 2.591 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.467 -0.656 1.376 0.00 0.00 +0.039 A ATOM 30 C LIG 1 5.039 -0.760 0.104 0.00 0.00 +0.051 A ATOM 31 C LIG 1 6.400 -1.026 -0.008 0.00 0.00 +0.124 A ATOM 32 F LIG 1 6.950 -1.126 -1.226 0.00 0.00 -0.205 F ATOM 33 C LIG 1 7.203 -1.182 1.117 0.00 0.00 +0.038 A ATOM 34 C LIG 1 6.639 -1.063 2.386 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.274 -0.796 2.515 0.00 0.00 +0.013 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 37 ATOM 36 C LIG 1 -2.022 -3.455 -1.510 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -1.988 -1.947 -1.734 0.00 0.00 +0.112 C ENDBRANCH 1 37 TORSDOF 5