REMARK Name = BDB041922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.867 -1.123 0.205 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.923 -0.147 -0.994 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.339 0.231 -1.516 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.469 1.249 -2.215 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.416 -0.644 -1.301 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.204 -1.758 -0.485 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -5.049 -2.836 -0.209 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.675 -3.445 0.951 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.447 -2.978 1.185 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.081 -1.966 0.280 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.498 -2.822 0.907 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.384 -1.971 0.986 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.688 -2.087 0.086 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.609 -3.067 -0.923 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.496 -3.915 -1.013 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.545 -3.795 -0.103 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.658 -2.639 1.857 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.804 -0.551 1.266 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.728 -1.921 1.212 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.250 -2.409 0.498 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.099 0.166 1.964 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 5.435 0.326 -2.112 0.00 0.00 +0.035 C ATOM 23 C LIG 1 4.559 -0.106 -0.980 0.00 0.00 -0.020 C ATOM 24 C LIG 1 4.830 0.003 0.337 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 6.087 0.514 0.997 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 5.977 1.852 1.606 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 7.070 2.054 2.564 0.00 0.00 +0.105 C BRANCH 26 28 ATOM 28 C LIG 1 5.837 2.896 0.558 0.00 0.00 +0.108 C ATOM 29 C LIG 1 7.156 3.417 -0.025 0.00 0.00 +0.181 C ATOM 30 O LIG 1 7.071 4.635 0.753 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 5.709 4.306 1.141 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -6.060 -3.441 -1.007 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -6.071 -3.288 -2.400 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -7.062 -3.914 -3.163 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -8.035 -4.703 -2.543 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.011 -4.881 -1.162 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -7.019 -4.264 -0.394 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -1.151 1.092 -0.778 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -0.774 1.527 -1.605 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -1.516 1.956 0.247 0.00 0.00 +0.264 C ATOM 41 O LIG 1 -2.411 1.667 1.036 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -0.809 3.245 0.307 0.00 0.00 +0.133 A ATOM 43 N LIG 1 -1.346 4.305 1.048 0.00 0.00 -0.231 NA ATOM 44 C LIG 1 -0.562 5.372 1.015 0.00 0.00 +0.182 A ATOM 45 S LIG 1 0.883 5.160 0.102 0.00 0.00 -0.071 S ATOM 46 C LIG 1 0.403 3.551 -0.285 0.00 0.00 +0.080 A BRANCH 44 47 ATOM 47 C LIG 1 -0.835 6.681 1.700 0.00 0.00 +0.441 C ATOM 48 F LIG 1 -0.547 7.755 0.909 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -2.136 6.817 2.061 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -0.091 6.832 2.836 0.00 0.00 -0.164 F ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 -5.753 -0.104 -1.599 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.221 0.878 -0.523 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 12