REMARK Name = BDB034623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.208 0.899 0.687 0.00 0.00 -0.280 N ATOM 2 H LIG 1 -1.757 1.732 0.887 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -1.966 -0.221 0.402 0.00 0.00 +0.267 C ATOM 4 O LIG 1 -1.561 -1.348 0.146 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.490 0.114 0.489 0.00 0.00 -0.035 A ATOM 6 C LIG 1 1.078 -0.024 0.442 0.00 0.00 +0.027 A ATOM 7 C LIG 1 0.192 1.022 0.728 0.00 0.00 +0.034 A ATOM 8 C LIG 1 0.711 2.268 1.072 0.00 0.00 +0.023 A ATOM 9 C LIG 1 2.087 2.456 1.131 0.00 0.00 +0.002 A ATOM 10 C LIG 1 2.954 1.397 0.847 0.00 0.00 +0.004 A BRANCH 5 11 ATOM 11 C LIG 1 3.458 -1.153 0.156 0.00 0.00 +0.049 C ATOM 12 C LIG 1 3.110 -2.475 0.902 0.00 0.00 +0.174 C ATOM 13 O LIG 1 3.259 -3.239 -0.323 0.00 0.00 -0.378 OA ATOM 14 C LIG 1 3.145 -2.014 -1.101 0.00 0.00 +0.174 C BRANCH 11 15 ATOM 15 C LIG 1 4.969 -0.873 0.307 0.00 0.00 +0.092 C BRANCH 15 18 ATOM 16 C LIG 1 7.949 -0.123 0.048 0.00 0.00 +0.151 C ATOM 17 N LIG 1 6.896 0.314 -0.828 0.00 0.00 -0.320 N ATOM 18 C LIG 1 5.562 0.003 -0.746 0.00 0.00 +0.134 A ATOM 19 N LIG 1 4.939 0.596 -1.744 0.00 0.00 -0.135 NA ATOM 20 N LIG 1 5.864 1.303 -2.473 0.00 0.00 -0.138 NA ATOM 21 C LIG 1 7.035 1.122 -1.912 0.00 0.00 +0.224 A ENDBRANCH 15 18 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -3.442 0.053 0.434 0.00 0.00 +0.127 A ATOM 23 N LIG 1 -3.808 1.329 0.745 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 -5.144 1.606 0.776 0.00 0.00 +0.145 A ATOM 25 C LIG 1 -6.106 0.630 0.501 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -5.709 -0.675 0.187 0.00 0.00 -0.041 A ATOM 27 C LIG 1 -4.344 -0.965 0.152 0.00 0.00 +0.036 A BRANCH 24 28 ATOM 28 C LIG 1 -5.612 3.020 1.101 0.00 0.00 +0.434 C ATOM 29 F LIG 1 -6.189 3.640 0.032 0.00 0.00 -0.164 F ATOM 30 F LIG 1 -6.546 3.050 2.095 0.00 0.00 -0.164 F ATOM 31 F LIG 1 -4.609 3.848 1.513 0.00 0.00 -0.164 F ENDBRANCH 24 28 BRANCH 26 32 ATOM 32 C LIG 1 -6.736 -1.739 -0.127 0.00 0.00 +0.063 C BRANCH 32 33 ATOM 33 C LIG 1 -7.313 -1.603 -1.536 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 O LIG 1 -8.213 -0.500 -1.596 0.00 0.00 -0.395 OA ATOM 35 H LIG 1 -8.540 -0.451 -2.511 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 3 22 TORSDOF 9