REMARK Name = BDB022438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.412 1.989 0.183 0.00 0.00 -0.035 A ATOM 2 C LIG 1 2.114 1.522 -0.093 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.037 1.770 0.778 0.00 0.00 -0.016 A ATOM 4 C LIG 1 1.289 2.505 1.947 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.571 2.972 2.238 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.624 2.718 1.361 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.313 1.276 0.472 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.060 0.545 1.393 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -2.312 0.070 1.178 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 -2.873 0.320 -0.023 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -2.217 1.034 -1.014 0.00 0.00 +0.044 A ATOM 12 C LIG 1 -0.928 1.512 -0.761 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 N LIG 1 -4.162 -0.195 -0.147 0.00 0.00 -0.267 N ATOM 14 H LIG 1 -4.456 -0.676 0.691 0.00 0.00 +0.157 HD ATOM 15 C LIG 1 -4.991 -0.149 -1.232 0.00 0.00 +0.242 C ATOM 16 O LIG 1 -4.736 0.299 -2.344 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 -6.322 -0.779 -1.015 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -6.991 -0.775 0.151 0.00 0.00 -0.007 C BRANCH 18 19 ATOM 19 C LIG 1 -8.357 -1.373 0.326 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 N LIG 1 -9.286 -0.383 0.895 0.00 0.00 -0.296 NA ATOM 21 C LIG 1 -10.555 -1.030 1.295 0.00 0.00 +0.121 C ATOM 22 C LIG 1 -11.418 -1.091 0.040 0.00 0.00 +0.181 C ATOM 23 F LIG 1 -11.245 -2.299 -0.565 0.00 0.00 -0.244 F ATOM 24 C LIG 1 -10.877 -0.005 -0.874 0.00 0.00 +0.053 C ATOM 25 C LIG 1 -9.716 0.612 -0.104 0.00 0.00 +0.087 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 5.109 3.023 -1.365 0.00 0.00 +0.022 C ATOM 27 C LIG 1 4.543 1.716 -0.800 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 5.677 0.847 -0.229 0.00 0.00 +0.225 C ATOM 29 N LIG 1 6.469 0.306 -1.224 0.00 0.00 -0.268 N ATOM 30 H LIG 1 6.294 0.498 -2.201 0.00 0.00 +0.156 HD ATOM 31 O LIG 1 5.855 0.680 0.976 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 7.567 -0.493 -1.028 0.00 0.00 +0.147 A ATOM 33 N LIG 1 8.252 -0.900 -2.101 0.00 0.00 -0.158 NA ATOM 34 N LIG 1 9.256 -1.633 -1.587 0.00 0.00 -0.280 N ATOM 35 H LIG 1 9.931 -2.047 -2.222 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 9.217 -1.721 -0.228 0.00 0.00 +0.041 A ATOM 37 C LIG 1 8.128 -0.987 0.172 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 C LIG 1 10.199 -2.467 0.700 0.00 0.00 +0.037 C ATOM 39 C LIG 1 11.102 -3.547 0.162 0.00 0.00 +0.010 C ATOM 40 C LIG 1 9.916 -3.914 1.012 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 9