REMARK Name = BDB020101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.233 1.231 -0.830 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.245 0.776 -1.684 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.559 0.627 -1.221 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.845 0.971 0.109 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.840 1.423 0.983 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.532 1.561 0.499 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.612 0.125 -2.110 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.101 -1.195 -2.063 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -5.096 -1.632 -2.899 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -5.604 -0.763 -3.797 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -5.178 0.544 -3.918 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.173 0.988 -3.065 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -3.531 -2.194 -1.062 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -3.834 -1.885 0.236 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -2.168 -2.289 -1.105 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.980 -3.473 -1.236 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.173 1.181 -0.489 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.970 0.698 0.371 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.141 1.379 -1.381 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.297 1.638 -2.568 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.549 1.125 -0.942 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 4.978 -3.512 0.597 0.00 0.00 +0.047 C ATOM 23 C LIG 1 4.615 -2.553 -0.495 0.00 0.00 -0.015 A ATOM 24 C LIG 1 4.539 -2.990 -1.818 0.00 0.00 +0.126 A ATOM 25 F LIG 1 4.819 -4.267 -2.117 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.169 -2.127 -2.843 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.864 -0.798 -2.549 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.931 -0.321 -1.229 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.290 -1.219 -0.206 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 4.499 1.763 0.048 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.181 3.108 0.664 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.243 1.885 1.537 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.179 1.791 2.412 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 N LIG 1 -2.898 0.727 3.089 0.00 0.00 -0.278 N ATOM 35 C LIG 1 -3.629 0.940 4.226 0.00 0.00 +0.278 C ATOM 36 N LIG 1 -4.172 2.004 4.675 0.00 0.00 -0.253 NA ATOM 37 H LIG 1 -4.038 2.772 4.023 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -3.743 -0.207 4.952 0.00 0.00 -0.464 OA ATOM 39 C LIG 1 -3.180 -1.272 4.179 0.00 0.00 +0.251 C ATOM 40 C LIG 1 -2.271 -0.581 3.184 0.00 0.00 +0.151 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8