REMARK Name = BDB033334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.130 2.503 2.163 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.155 2.258 0.738 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.777 1.576 0.896 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.613 0.230 0.181 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.321 0.384 -1.015 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.677 0.754 -0.582 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.699 1.738 0.512 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.400 2.531 0.643 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.205 1.417 2.372 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.350 1.741 2.943 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.295 2.656 2.949 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.321 3.755 3.735 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.415 3.953 4.480 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.494 3.162 4.525 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.435 2.071 3.736 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.278 0.621 2.151 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.121 -0.898 1.713 0.00 0.00 +0.063 A ATOM 18 C LIG 1 -5.032 -0.475 2.504 0.00 0.00 +0.139 A ATOM 19 C LIG 1 -4.619 -1.214 3.624 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.309 -2.364 3.990 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.395 -2.771 3.229 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.061 -3.879 3.577 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.805 -2.058 2.104 0.00 0.00 +0.053 A BRANCH 17 24 ATOM 24 C LIG 1 -6.544 -0.112 0.499 0.00 0.00 +0.170 C ATOM 25 O LIG 1 -6.016 0.974 0.266 0.00 0.00 -0.292 OA BRANCH 24 28 ATOM 26 C LIG 1 -5.853 -1.329 -2.193 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -7.056 -1.781 -1.353 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -7.620 -0.669 -0.443 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.288 0.452 -1.286 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -9.280 1.245 -0.422 0.00 0.00 +0.010 C ATOM 31 C LIG 1 -9.000 -0.132 -2.514 0.00 0.00 +0.163 C ATOM 32 O LIG 1 -9.332 -1.498 -2.284 0.00 0.00 -0.379 OA ATOM 33 C LIG 1 -8.173 -2.334 -2.260 0.00 0.00 +0.163 C ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 2.512 1.131 -1.737 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.043 1.112 -1.474 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.482 -0.188 -1.035 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.969 -1.015 -2.093 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.300 -0.443 -2.608 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.245 1.093 -2.705 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.808 1.597 -2.720 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.414 -0.769 -1.667 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 7.103 -0.622 -0.703 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 8.061 -2.315 -1.787 0.00 0.00 +0.098 S ATOM 44 O LIG 1 7.314 -3.148 -0.879 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 8.207 -2.639 -3.186 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.578 -2.019 -1.147 0.00 0.00 -0.164 NA ATOM 47 C LIG 1 9.724 -1.754 0.307 0.00 0.00 +0.078 C ATOM 48 C LIG 1 9.910 -3.049 1.082 0.00 0.00 +0.026 C ATOM 49 C LIG 1 10.969 -0.866 0.401 0.00 0.00 +0.022 C ATOM 50 C LIG 1 10.908 -0.064 -0.883 0.00 0.00 +0.019 C ATOM 51 C LIG 1 10.467 -1.103 -1.903 0.00 0.00 +0.111 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 10