REMARK Name = BDB020309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.860 -0.406 1.538 0.00 0.00 +0.179 C ATOM 2 N LIG 1 1.844 -0.038 2.595 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.713 1.049 2.513 0.00 0.00 +0.233 C ATOM 4 O LIG 1 3.292 1.476 3.520 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.544 -0.553 3.946 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.206 -2.052 3.941 0.00 0.00 +0.130 C ATOM 7 N LIG 1 0.195 -2.358 2.927 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -1.150 -2.515 3.233 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -2.034 -2.478 2.380 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 0.555 -1.920 1.582 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -1.275 0.282 0.523 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -1.001 -0.292 -0.262 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -0.463 0.396 1.633 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -0.801 1.043 2.623 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 -2.640 0.745 0.573 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 -4.012 0.915 -2.984 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -4.674 -0.323 -3.085 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -4.652 -1.203 -1.990 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -4.000 -0.857 -0.809 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -3.365 0.383 -0.693 0.00 0.00 -0.027 A ATOM 21 C LIG 1 -3.368 1.259 -1.788 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 -3.167 2.832 -4.116 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -4.062 1.725 -4.088 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 -5.439 -0.726 -4.325 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 -4.875 -1.926 -4.941 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 -3.926 -1.704 -5.242 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -5.402 -2.137 -5.784 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 3.080 1.671 1.138 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N LIG 1 1.871 2.164 0.451 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 1.746 1.725 -0.453 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 1.792 3.627 0.338 0.00 0.00 +0.054 C ATOM 32 C LIG 1 0.380 4.014 -0.121 0.00 0.00 +0.019 C ATOM 33 C LIG 1 0.070 3.657 -1.583 0.00 0.00 +0.010 C ATOM 34 C LIG 1 1.243 3.947 -2.572 0.00 0.00 -0.015 C ATOM 35 C LIG 1 1.845 2.637 -3.111 0.00 0.00 +0.091 C ATOM 36 N LIG 1 0.825 2.241 -4.080 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 0.634 3.430 -4.904 0.00 0.00 +0.085 C ATOM 38 C LIG 1 0.716 4.580 -3.889 0.00 0.00 +0.023 C ATOM 39 C LIG 1 2.300 4.833 -1.899 0.00 0.00 +0.010 C ATOM 40 C LIG 1 2.860 4.220 -0.611 0.00 0.00 +0.019 C BRANCH 36 41 ATOM 41 C LIG 1 1.167 1.036 -4.830 0.00 0.00 +0.119 C BRANCH 41 42 ATOM 42 C LIG 1 1.057 -0.198 -3.952 0.00 0.00 -0.033 A ATOM 43 C LIG 1 -0.202 -0.632 -3.505 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -0.319 -1.756 -2.685 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.824 -2.451 -2.292 0.00 0.00 +0.000 A ATOM 46 C LIG 1 2.082 -2.019 -2.714 0.00 0.00 +0.000 A ATOM 47 C LIG 1 2.200 -0.901 -3.544 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 48 ATOM 48 C LIG 1 3.868 0.678 0.259 0.00 0.00 +0.028 C BRANCH 48 49 ATOM 49 C LIG 1 5.300 0.469 0.765 0.00 0.00 +0.003 C BRANCH 49 50 ATOM 50 C LIG 1 6.104 -0.551 -0.051 0.00 0.00 +0.017 C BRANCH 50 51 ATOM 51 C LIG 1 6.108 -0.264 -1.552 0.00 0.00 +0.105 C BRANCH 51 52 ATOM 52 N LIG 1 7.152 -1.070 -2.201 0.00 0.00 -0.195 NA ATOM 53 H LIG 1 8.116 -0.813 -1.975 0.00 0.00 +0.148 HD BRANCH 52 54 ATOM 54 S LIG 1 6.994 -1.367 -3.850 0.00 0.00 +0.027 S ATOM 55 O LIG 1 5.961 -0.508 -4.382 0.00 0.00 -0.158 OA ATOM 56 O LIG 1 8.338 -1.372 -4.378 0.00 0.00 -0.158 OA ATOM 57 C LIG 1 6.398 -3.043 -3.833 0.00 0.00 +0.214 C ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 28 48 ENDBRANCH 3 28 BRANCH 8 58 ATOM 58 O LIG 1 -1.368 -2.745 4.585 0.00 0.00 -0.410 OA BRANCH 58 59 ATOM 59 C LIG 1 -2.724 -2.713 4.934 0.00 0.00 +0.152 A ATOM 60 C LIG 1 -3.278 -1.550 5.484 0.00 0.00 +0.091 A ATOM 61 CL LIG 1 -2.250 -0.167 5.714 0.00 0.00 -0.079 Cl ATOM 62 C LIG 1 -4.645 -1.519 5.862 0.00 0.00 +0.004 A ATOM 63 C LIG 1 -5.413 -2.700 5.692 0.00 0.00 -0.016 A ATOM 64 C LIG 1 -6.772 -2.710 6.052 0.00 0.00 +0.008 A ATOM 65 C LIG 1 -7.386 -1.571 6.577 0.00 0.00 +0.001 A ATOM 66 C LIG 1 -6.646 -0.410 6.756 0.00 0.00 +0.001 A ATOM 67 C LIG 1 -4.819 -3.860 5.164 0.00 0.00 +0.012 A ATOM 68 C LIG 1 -5.294 -0.385 6.406 0.00 0.00 +0.010 A ATOM 69 C LIG 1 -3.480 -3.871 4.787 0.00 0.00 +0.048 A ENDBRANCH 58 59 ENDBRANCH 8 58 TORSDOF 19