REMARK Name = BDB013645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.081 1.557 1.407 0.00 0.00 +0.042 A ATOM 2 N LIG 1 2.046 0.632 1.201 0.00 0.00 -0.256 NA ATOM 3 C LIG 1 1.683 -0.671 1.155 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.357 -1.077 1.281 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.649 -0.121 1.490 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -0.263 1.222 1.554 0.00 0.00 +0.028 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.096 -0.585 1.650 0.00 0.00 +0.104 C ATOM 8 C LIG 1 -2.302 -1.110 3.079 0.00 0.00 +0.033 C BRANCH 7 9 ATOM 9 N LIG 1 -3.097 0.420 1.203 0.00 0.00 -0.289 N ATOM 10 C LIG 1 -3.190 0.831 -0.142 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -3.661 1.933 -0.447 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -2.738 -0.166 -1.248 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -2.497 0.410 -2.532 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -3.682 0.797 -3.240 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -4.969 0.071 -2.809 0.00 0.00 +0.109 C ATOM 16 N LIG 1 -4.707 -1.320 -2.437 0.00 0.00 -0.311 NA ATOM 17 H LIG 1 -5.573 -1.781 -2.160 0.00 0.00 +0.122 HD ATOM 18 C LIG 1 -3.726 -1.364 -1.337 0.00 0.00 +0.122 C ENDBRANCH 10 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.725 1.255 2.220 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -4.859 0.729 3.072 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -5.127 1.798 2.065 0.00 0.00 +0.024 C ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 1 22 ATOM 22 C LIG 1 1.519 2.999 1.425 0.00 0.00 +0.057 C BRANCH 22 23 ATOM 23 C LIG 1 1.336 3.697 0.078 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 2.183 3.086 -1.036 0.00 0.00 +0.160 C BRANCH 24 26 ATOM 25 C LIG 1 2.781 3.385 -3.295 0.00 0.00 +0.193 C ATOM 26 O LIG 1 2.060 3.918 -2.192 0.00 0.00 -0.383 OA ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 3 27 ATOM 27 C LIG 1 2.766 -1.688 0.880 0.00 0.00 +0.057 C BRANCH 27 28 ATOM 28 C LIG 1 4.061 -1.399 1.654 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 5.095 -2.514 1.513 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 N LIG 1 5.607 -2.633 0.168 0.00 0.00 -0.281 N ATOM 31 H LIG 1 6.292 -1.974 -0.179 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 5.132 -3.535 -0.736 0.00 0.00 +0.400 C ATOM 33 O LIG 1 4.261 -4.364 -0.515 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 5.771 -3.356 -1.919 0.00 0.00 -0.454 OA ATOM 35 C LIG 1 5.341 -4.251 -2.948 0.00 0.00 +0.282 C ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 13