REMARK Name = BDB021108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.501 -1.727 -1.126 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 -1.765 -2.782 -1.852 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -0.278 -2.484 -2.106 0.00 0.00 +0.123 C ATOM 4 N LIG 1 0.441 -2.049 -0.898 0.00 0.00 -0.299 N ATOM 5 C LIG 1 1.837 -1.992 -0.843 0.00 0.00 +0.216 C ATOM 6 O LIG 1 2.424 -1.331 0.015 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.283 -1.116 -0.031 0.00 0.00 +0.123 C ATOM 8 C LIG 1 -1.776 -1.461 0.137 0.00 0.00 +0.103 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 2.591 -2.829 -1.871 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 4.107 -2.623 -1.881 0.00 0.00 +0.009 C BRANCH 10 11 ATOM 11 C LIG 1 4.822 -3.184 -0.648 0.00 0.00 +0.002 C BRANCH 11 12 ATOM 12 C LIG 1 6.348 -3.250 -0.806 0.00 0.00 +0.019 C BRANCH 12 13 ATOM 13 C LIG 1 7.024 -1.933 -1.185 0.00 0.00 +0.104 C BRANCH 13 14 ATOM 14 N LIG 1 6.827 -0.910 -0.182 0.00 0.00 -0.313 N ATOM 15 H LIG 1 7.313 -0.998 0.707 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 6.237 0.306 -0.466 0.00 0.00 +0.251 C ATOM 17 O LIG 1 5.782 0.615 -1.563 0.00 0.00 -0.272 OA BRANCH 16 18 ATOM 18 C LIG 1 6.205 1.260 0.728 0.00 0.00 +0.324 C BRANCH 18 19 ATOM 19 O LIG 1 7.482 1.433 1.337 0.00 0.00 -0.482 OA BRANCH 19 20 ATOM 20 C LIG 1 8.458 2.036 0.600 0.00 0.00 +0.134 A ATOM 21 C LIG 1 9.773 1.806 0.965 0.00 0.00 +0.091 A ATOM 22 C LIG 1 10.357 0.959 2.011 0.00 0.00 +0.258 C ATOM 23 N LIG 1 11.718 1.106 1.928 0.00 0.00 -0.222 N ATOM 24 C LIG 1 12.070 1.897 0.873 0.00 0.00 +0.255 C ATOM 25 O LIG 1 13.181 2.174 0.461 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 9.735 0.227 2.760 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 10.829 2.370 0.267 0.00 0.00 +0.053 A ATOM 28 C LIG 1 10.642 3.197 -0.825 0.00 0.00 +0.014 A ATOM 29 C LIG 1 9.326 3.452 -1.207 0.00 0.00 +0.004 A ATOM 30 C LIG 1 8.245 2.881 -0.500 0.00 0.00 +0.046 A BRANCH 23 31 ATOM 31 C LIG 1 12.648 0.359 2.761 0.00 0.00 +0.171 C ATOM 32 C LIG 1 13.685 1.302 3.372 0.00 0.00 +0.240 C ATOM 33 O LIG 1 13.377 2.287 4.042 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 15.002 1.026 3.098 0.00 0.00 -0.255 N ATOM 35 H LIG 1 15.664 1.683 3.489 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 15.486 0.299 2.042 0.00 0.00 +0.219 C ATOM 37 O LIG 1 16.668 0.378 1.714 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 14.498 -0.540 1.270 0.00 0.00 +0.098 C ATOM 39 C LIG 1 13.262 -0.866 2.087 0.00 0.00 +0.041 C ENDBRANCH 23 31 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 40 ATOM 40 C LIG 1 -2.675 -0.486 -1.905 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 -3.560 -0.623 -3.151 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 C LIG 1 -4.971 -1.135 -2.868 0.00 0.00 +0.105 C BRANCH 42 44 ATOM 43 C LIG 1 -6.181 0.932 -2.235 0.00 0.00 +0.215 C ATOM 44 N LIG 1 -5.727 -0.332 -1.927 0.00 0.00 -0.315 N ATOM 45 H LIG 1 -6.088 -0.810 -1.113 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 -5.837 1.561 -3.229 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 -7.136 1.513 -1.215 0.00 0.00 +0.130 C BRANCH 47 55 ATOM 48 C LIG 1 -9.101 -1.043 4.060 0.00 0.00 +0.052 C ATOM 49 C LIG 1 -9.318 -0.486 2.688 0.00 0.00 -0.008 A ATOM 50 C LIG 1 -9.351 0.841 2.286 0.00 0.00 -0.029 A ATOM 51 C LIG 1 -9.120 1.989 3.224 0.00 0.00 +0.045 C ATOM 52 C LIG 1 -9.640 0.961 0.861 0.00 0.00 +0.035 A ATOM 53 C LIG 1 -9.897 2.212 0.137 0.00 0.00 +0.076 C ATOM 54 N LIG 1 -9.400 2.492 -1.013 0.00 0.00 -0.271 NA ATOM 55 C LIG 1 -8.543 1.610 -1.807 0.00 0.00 +0.183 C ATOM 56 C LIG 1 -9.187 0.286 -2.080 0.00 0.00 +0.163 A ATOM 57 N LIG 1 -9.671 -0.569 -1.101 0.00 0.00 -0.275 N ATOM 58 C LIG 1 -10.068 -1.698 -1.813 0.00 0.00 +0.135 A ATOM 59 C LIG 1 -10.754 -2.894 -1.266 0.00 0.00 +0.088 C ATOM 60 N LIG 1 -9.823 -1.522 -3.096 0.00 0.00 -0.134 NA ATOM 61 N LIG 1 -9.276 -0.286 -3.263 0.00 0.00 -0.132 NA ATOM 62 C LIG 1 -9.651 -0.290 0.270 0.00 0.00 +0.097 A ATOM 63 S LIG 1 -9.530 -1.557 1.380 0.00 0.00 -0.075 S BRANCH 53 64 ATOM 64 C LIG 1 -10.818 3.214 0.754 0.00 0.00 +0.001 A ATOM 65 C LIG 1 -11.960 2.809 1.458 0.00 0.00 +0.011 A ATOM 66 C LIG 1 -12.817 3.769 2.007 0.00 0.00 +0.020 A ATOM 67 C LIG 1 -12.538 5.126 1.844 0.00 0.00 +0.041 A ATOM 68 CL LIG 1 -13.593 6.301 2.526 0.00 0.00 -0.084 Cl ATOM 69 C LIG 1 -11.413 5.536 1.129 0.00 0.00 +0.020 A ATOM 70 C LIG 1 -10.557 4.580 0.576 0.00 0.00 +0.011 A ENDBRANCH 53 64 ENDBRANCH 47 55 ENDBRANCH 43 47 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 17