REMARK Name = BDB040230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.062 -0.764 0.853 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.697 0.329 0.462 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.374 1.467 0.176 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.095 -0.123 0.431 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.226 0.597 0.094 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.460 -0.065 0.138 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.506 -1.432 0.508 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.344 -2.152 0.848 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.136 -1.464 0.801 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.749 -1.945 1.094 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.295 -2.147 1.559 0.00 0.00 +0.043 A ATOM 12 N LIG 1 -1.959 -2.030 1.395 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -1.457 -0.832 1.021 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -2.286 0.266 0.808 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.683 0.175 0.974 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -4.170 -1.086 1.348 0.00 0.00 +0.027 A BRANCH 15 17 ATOM 17 C LIG 1 -4.663 1.459 0.706 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -5.929 1.573 1.649 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -5.060 2.399 2.615 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -4.204 2.804 1.400 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -4.908 1.530 -0.816 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -5.923 2.520 -1.275 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.202 2.219 -1.669 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.826 0.925 -1.716 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -7.782 3.399 -2.018 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -6.920 4.373 -1.857 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -5.747 3.821 -1.400 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 29 ATOM 28 C LIG 1 -4.141 -4.349 0.727 0.00 0.00 +0.010 C ATOM 29 C LIG 1 -3.816 -3.505 1.949 0.00 0.00 +0.052 C ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 3.399 -3.603 1.241 0.00 0.00 +0.418 C ATOM 31 F LIG 1 4.654 -4.128 1.237 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.658 -4.392 0.416 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.909 -3.814 2.494 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.734 0.658 -0.238 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 6.188 0.220 -1.557 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 5.473 0.456 -2.245 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 7.525 0.731 -1.891 0.00 0.00 +0.017 C ATOM 38 C LIG 1 8.602 -0.060 -1.094 0.00 0.00 +0.022 C ATOM 39 C LIG 1 9.354 -0.257 -2.427 0.00 0.00 +0.004 C ATOM 40 C LIG 1 8.003 -0.057 -3.147 0.00 0.00 +0.022 C ATOM 41 C LIG 1 7.633 2.241 -1.987 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9