REMARK Name = BDB022680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.723 -1.202 -2.051 0.00 0.00 +0.139 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.238 -0.564 1.400 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.915 -0.430 0.048 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.079 -1.365 -0.592 0.00 0.00 -0.029 A ATOM 5 C LIG 1 0.548 -2.425 0.152 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.835 -2.544 1.509 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.666 -1.611 2.130 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 4.035 1.199 1.739 0.00 0.00 +0.236 C ATOM 9 N LIG 1 3.042 0.338 2.112 0.00 0.00 -0.284 N ATOM 10 H LIG 1 2.939 0.338 3.121 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 4.392 2.051 2.563 0.00 0.00 -0.274 OA BRANCH 8 13 ATOM 12 N LIG 1 6.228 0.875 0.521 0.00 0.00 -0.165 NA ATOM 13 C LIG 1 4.732 1.080 0.377 0.00 0.00 +0.166 C ATOM 14 C LIG 1 4.454 2.404 -0.359 0.00 0.00 +0.030 C ATOM 15 C LIG 1 5.177 2.489 -1.694 0.00 0.00 +0.003 C ATOM 16 C LIG 1 6.668 2.275 -1.485 0.00 0.00 +0.017 C ATOM 17 C LIG 1 6.924 0.939 -0.804 0.00 0.00 +0.110 C BRANCH 12 18 ATOM 18 S LIG 1 6.635 -0.571 1.391 0.00 0.00 +0.054 S ATOM 19 O LIG 1 5.921 -0.573 2.649 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 6.436 -1.661 0.455 0.00 0.00 -0.153 OA BRANCH 18 22 ATOM 21 C LIG 1 9.232 -1.266 1.310 0.00 0.00 +0.030 C ATOM 22 C LIG 1 8.324 -0.392 1.765 0.00 0.00 +0.145 C ENDBRANCH 18 22 ENDBRANCH 12 18 ENDBRANCH 8 13 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -0.240 -0.132 -2.231 0.00 0.00 -0.309 N ATOM 24 H LIG 1 0.156 0.781 -2.036 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 -1.550 -0.172 -1.791 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -2.354 -1.323 -1.831 0.00 0.00 -0.183 N ATOM 27 C LIG 1 -3.644 -1.283 -1.373 0.00 0.00 +0.166 A ATOM 28 C LIG 1 -4.158 -2.552 -1.556 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -3.087 -3.271 -2.144 0.00 0.00 +0.141 A ATOM 30 N LIG 1 -4.154 -0.130 -0.874 0.00 0.00 -0.195 NA ATOM 31 C LIG 1 -3.377 0.920 -0.869 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -1.987 -2.532 -2.317 0.00 0.00 -0.170 NA ATOM 33 N LIG 1 -2.075 0.930 -1.322 0.00 0.00 -0.181 NA BRANCH 28 34 ATOM 34 C LIG 1 -5.532 -3.038 -1.211 0.00 0.00 +0.018 C ATOM 35 C LIG 1 -6.280 -3.544 -2.446 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -5.490 -4.119 -0.129 0.00 0.00 +0.012 C ENDBRANCH 28 34 BRANCH 31 37 ATOM 37 N LIG 1 -3.811 2.120 -0.385 0.00 0.00 -0.310 N ATOM 38 H LIG 1 -3.048 2.766 -0.229 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 -4.955 2.253 0.500 0.00 0.00 +0.077 C ATOM 40 C LIG 1 -5.433 3.706 0.495 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -6.543 3.893 1.519 0.00 0.00 +0.161 C ATOM 42 O LIG 1 -6.100 3.494 2.815 0.00 0.00 -0.380 OA ATOM 43 C LIG 1 -5.744 2.113 2.866 0.00 0.00 +0.161 C ATOM 44 C LIG 1 -4.589 1.822 1.921 0.00 0.00 +0.050 C ENDBRANCH 37 39 ENDBRANCH 31 37 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 10