REMARK Name = BDB061953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.650 4.032 0.323 0.00 0.00 +0.132 C ATOM 2 N LIG 1 1.878 2.793 0.398 0.00 0.00 -0.303 N ATOM 3 C LIG 1 2.208 1.766 -0.486 0.00 0.00 +0.236 C ATOM 4 O LIG 1 3.145 1.879 -1.288 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.448 0.421 -0.405 0.00 0.00 +0.165 C ATOM 6 N LIG 1 1.541 -0.282 -1.694 0.00 0.00 -0.303 N ATOM 7 H LIG 1 2.477 -0.360 -2.083 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 0.640 -1.099 -2.309 0.00 0.00 +0.228 C ATOM 9 O LIG 1 1.013 -1.797 -3.254 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -0.829 -1.074 -1.881 0.00 0.00 +0.180 C ATOM 11 N LIG 1 -1.034 -1.545 -0.496 0.00 0.00 -0.288 NA ATOM 12 C LIG 1 -2.399 -1.289 0.009 0.00 0.00 +0.108 C ATOM 13 C LIG 1 -2.754 0.193 -0.005 0.00 0.00 +0.181 C ATOM 14 S LIG 1 -4.123 0.565 1.063 0.00 0.00 -0.029 S ATOM 15 O LIG 1 -5.290 -0.146 0.587 0.00 0.00 -0.174 OA ATOM 16 O LIG 1 -3.654 0.432 2.429 0.00 0.00 -0.174 OA ATOM 17 C LIG 1 -4.351 2.298 0.735 0.00 0.00 +0.176 C ATOM 18 C LIG 1 -5.265 2.944 1.753 0.00 0.00 +0.092 C ATOM 19 S LIG 1 -5.266 4.765 1.557 0.00 0.00 -0.158 S ATOM 20 C LIG 1 -3.607 5.165 2.216 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -2.650 5.599 1.100 0.00 0.00 +0.115 C ATOM 22 N LIG 1 -1.314 5.872 1.612 0.00 0.00 -0.314 N ATOM 23 H LIG 1 -1.151 6.777 2.042 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -0.260 5.016 1.765 0.00 0.00 +0.215 C ATOM 25 O LIG 1 0.737 5.411 2.365 0.00 0.00 -0.276 OA ATOM 26 C LIG 1 -0.378 3.621 1.182 0.00 0.00 +0.114 C ATOM 27 C LIG 1 0.848 2.742 1.453 0.00 0.00 +0.116 C ENDROOT BRANCH 5 28 ATOM 28 C LIG 1 2.026 -0.419 0.756 0.00 0.00 +0.085 C BRANCH 28 29 ATOM 29 C LIG 1 3.329 -1.113 0.467 0.00 0.00 +0.019 A ATOM 30 N LIG 1 4.434 -0.466 -0.042 0.00 0.00 -0.358 N ATOM 31 H LIG 1 4.476 0.511 -0.314 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 5.476 -1.351 -0.206 0.00 0.00 +0.048 A ATOM 33 C LIG 1 5.029 -2.599 0.224 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.911 -3.696 0.162 0.00 0.00 +0.011 A ATOM 35 C LIG 1 7.209 -3.504 -0.330 0.00 0.00 +0.021 A ATOM 36 C LIG 1 7.623 -2.244 -0.754 0.00 0.00 +0.043 A ATOM 37 CL LIG 1 9.225 -2.040 -1.357 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 6.768 -1.139 -0.703 0.00 0.00 +0.046 A ATOM 39 C LIG 1 3.683 -2.437 0.647 0.00 0.00 +0.031 A ENDBRANCH 28 29 ENDBRANCH 5 28 BRANCH 11 40 ATOM 40 C LIG 1 -0.616 -2.952 -0.293 0.00 0.00 +0.120 C BRANCH 40 41 ATOM 41 C LIG 1 -1.422 -4.021 -1.004 0.00 0.00 -0.033 A ATOM 42 C LIG 1 -2.547 -4.595 -0.392 0.00 0.00 +0.006 A ATOM 43 C LIG 1 -3.291 -5.580 -1.048 0.00 0.00 +0.019 A ATOM 44 C LIG 1 -2.915 -6.012 -2.323 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -1.789 -5.456 -2.936 0.00 0.00 +0.019 A ATOM 46 C LIG 1 -1.047 -4.471 -2.279 0.00 0.00 +0.006 A BRANCH 44 47 ATOM 47 C LIG 1 -3.678 -7.022 -2.995 0.00 0.00 +0.099 C ATOM 48 N LIG 1 -4.301 -7.839 -3.537 0.00 0.00 -0.191 NA ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 11 40 TORSDOF 5