REMARK Name = BDB033907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.457 -2.978 0.271 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.637 -3.861 1.531 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -2.105 -4.216 1.791 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -2.686 -5.096 0.683 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -1.680 -5.839 -0.011 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -0.662 -6.331 0.850 0.00 0.00 +0.160 C ATOM 7 C LIG 1 0.167 -5.177 1.415 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 1.468 -2.151 -1.038 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.904 -2.438 0.191 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.280 -1.941 0.996 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.083 -2.664 -2.090 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.707 -1.246 -0.974 0.00 0.00 +0.165 C BRANCH 12 14 ATOM 13 C LIG 1 4.321 -2.708 0.192 0.00 0.00 +0.213 C ATOM 14 N LIG 1 3.863 -2.145 -0.983 0.00 0.00 -0.304 N ATOM 15 H LIG 1 4.011 -2.676 -1.835 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 3.872 -2.422 1.296 0.00 0.00 -0.276 OA BRANCH 13 18 ATOM 17 C LIG 1 6.029 -4.256 1.228 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.408 -3.733 -0.056 0.00 0.00 +0.092 C ENDBRANCH 13 18 ENDBRANCH 12 14 BRANCH 12 19 ATOM 19 C LIG 1 2.692 -0.311 -2.191 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 3.489 0.940 -1.967 0.00 0.00 +0.082 A ATOM 21 S LIG 1 3.714 2.041 -3.266 0.00 0.00 -0.072 S ATOM 22 C LIG 1 4.560 3.113 -2.217 0.00 0.00 +0.039 A ATOM 23 C LIG 1 4.641 2.539 -0.951 0.00 0.00 +0.078 A ATOM 24 C LIG 1 5.318 3.236 0.072 0.00 0.00 +0.029 A ATOM 25 C LIG 1 5.853 4.501 -0.187 0.00 0.00 +0.006 A ATOM 26 C LIG 1 5.747 5.080 -1.456 0.00 0.00 -0.046 A ATOM 27 C LIG 1 5.112 4.377 -2.494 0.00 0.00 +0.020 A ATOM 28 N LIG 1 4.012 1.310 -0.817 0.00 0.00 -0.244 NA BRANCH 26 29 ATOM 29 C LIG 1 6.324 6.450 -1.716 0.00 0.00 +0.032 C ATOM 30 C LIG 1 7.669 6.378 -2.421 0.00 0.00 +0.009 C ENDBRANCH 26 29 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 1 31 ATOM 31 C LIG 1 -1.386 -1.737 0.272 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -1.131 -0.830 1.288 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -0.655 -1.180 2.108 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -2.295 -1.589 -0.545 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -1.967 0.347 1.502 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -3.349 -0.146 1.998 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -4.411 0.016 1.141 0.00 0.00 -0.307 N ATOM 38 H LIG 1 -4.213 0.235 0.171 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -3.451 -0.744 3.072 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 -5.707 -0.590 1.404 0.00 0.00 +0.110 C ATOM 41 C LIG 1 -6.786 0.188 0.692 0.00 0.00 +0.014 A ATOM 42 C LIG 1 -7.420 -0.337 -0.442 0.00 0.00 +0.125 A ATOM 43 C LIG 1 -8.432 0.380 -1.082 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -8.805 1.638 -0.612 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -8.173 2.178 0.508 0.00 0.00 +0.001 A ATOM 46 O LIG 1 -7.143 -1.571 -0.966 0.00 0.00 -0.492 OA ATOM 47 C LIG 1 -5.908 -2.149 -0.528 0.00 0.00 +0.231 C ATOM 48 C LIG 1 -7.168 1.458 1.156 0.00 0.00 +0.009 A ATOM 49 C LIG 1 -5.747 -2.060 0.983 0.00 0.00 +0.068 C ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 50 ATOM 50 C LIG 1 -1.962 1.351 0.337 0.00 0.00 +0.035 C BRANCH 50 51 ATOM 51 C LIG 1 -0.563 1.892 -0.035 0.00 0.00 -0.006 C ATOM 52 C LIG 1 -0.636 2.775 -1.298 0.00 0.00 +0.019 C ATOM 53 C LIG 1 -0.606 4.264 -0.959 0.00 0.00 +0.081 C ATOM 54 N LIG 1 0.640 4.636 -0.295 0.00 0.00 -0.316 NA ATOM 55 H LIG 1 0.538 5.540 0.166 0.00 0.00 +0.122 HD ATOM 56 C LIG 1 1.147 3.638 0.644 0.00 0.00 +0.081 C ATOM 57 C LIG 1 0.086 2.655 1.133 0.00 0.00 +0.019 C ENDBRANCH 50 51 ENDBRANCH 35 50 ENDBRANCH 32 35 ENDBRANCH 1 31 TORSDOF 14