REMARK Name = BDB020307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.394 0.402 1.214 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.687 -0.309 0.701 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.003 0.046 1.274 0.00 0.00 +0.179 C ATOM 4 C LIG 1 3.056 -1.059 1.104 0.00 0.00 +0.143 C ATOM 5 N LIG 1 3.074 -1.646 -0.234 0.00 0.00 -0.263 N ATOM 6 C LIG 1 4.253 -2.242 -0.667 0.00 0.00 +0.408 C ATOM 7 O LIG 1 5.315 -2.146 -0.060 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.773 -2.029 -0.773 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.713 -0.928 -0.629 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.278 1.056 2.259 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 2.541 1.365 0.663 0.00 0.00 +0.235 C ATOM 12 N LIG 1 3.404 2.060 1.489 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.399 1.844 2.477 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 2.270 1.735 -0.478 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 3.904 3.367 1.120 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 3.161 4.397 1.911 0.00 0.00 +0.007 A ATOM 17 S LIG 1 1.734 5.109 1.282 0.00 0.00 -0.100 S ATOM 18 C LIG 1 1.520 6.071 2.677 0.00 0.00 +0.045 A ATOM 19 C LIG 1 2.517 5.868 3.604 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.467 4.902 3.161 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -1.758 0.379 0.472 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -2.297 1.762 0.413 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.267 2.126 1.372 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.526 2.680 -0.449 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -2.055 4.119 -0.250 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.195 4.519 -1.196 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.970 3.328 -1.744 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.062 2.326 -2.461 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -1.622 2.322 -1.938 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.759 -0.475 1.277 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -2.553 -1.989 1.130 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -2.997 -2.571 -0.221 0.00 0.00 +0.017 C BRANCH 32 33 ATOM 33 C LIG 1 -4.508 -2.539 -0.461 0.00 0.00 +0.105 C BRANCH 33 34 ATOM 34 N LIG 1 -5.174 -3.435 0.483 0.00 0.00 -0.195 NA ATOM 35 H LIG 1 -4.992 -4.436 0.418 0.00 0.00 +0.148 HD BRANCH 34 37 ATOM 36 C LIG 1 -7.696 -3.041 -0.372 0.00 0.00 +0.214 C ATOM 37 S LIG 1 -6.681 -3.047 1.092 0.00 0.00 +0.027 S ATOM 38 O LIG 1 -6.624 -1.703 1.619 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 -7.081 -4.173 1.906 0.00 0.00 -0.158 OA ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 6 40 ATOM 40 O LIG 1 4.085 -2.944 -1.856 0.00 0.00 -0.410 OA BRANCH 40 41 ATOM 41 C LIG 1 5.231 -3.639 -2.250 0.00 0.00 +0.151 A ATOM 42 C LIG 1 5.451 -4.951 -1.822 0.00 0.00 +0.083 A ATOM 43 CL LIG 1 4.340 -5.755 -0.776 0.00 0.00 -0.080 Cl ATOM 44 C LIG 1 6.586 -5.633 -2.261 0.00 0.00 +0.024 A ATOM 45 C LIG 1 7.484 -5.006 -3.131 0.00 0.00 +0.002 A ATOM 46 C LIG 1 7.246 -3.701 -3.567 0.00 0.00 +0.004 A ATOM 47 C LIG 1 6.113 -3.014 -3.133 0.00 0.00 +0.048 A ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 14