REMARK Name = BDB041181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.063 1.943 1.585 0.00 0.00 -0.227 N ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.353 2.798 1.237 0.00 0.00 +0.182 A ATOM 3 C LIG 1 -1.438 1.737 1.298 0.00 0.00 +0.199 A ATOM 4 N LIG 1 -1.841 0.468 1.037 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 -3.130 0.247 0.736 0.00 0.00 +0.169 A ATOM 6 N LIG 1 -4.080 1.188 0.696 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -3.659 2.445 0.941 0.00 0.00 +0.162 A BRANCH 5 8 ATOM 8 C LIG 1 -3.525 -1.121 0.471 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -4.241 -1.881 1.394 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -4.614 -3.160 1.120 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -4.251 -3.669 -0.062 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -3.557 -3.034 -1.009 0.00 0.00 -0.201 NA ATOM 13 C LIG 1 -3.213 -1.764 -0.718 0.00 0.00 +0.229 A BRANCH 9 14 ATOM 14 C LIG 1 -4.647 -1.329 2.750 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -3.597 -1.055 3.804 0.00 0.00 +0.010 C ATOM 16 C LIG 1 -4.545 -2.199 3.985 0.00 0.00 +0.010 C ENDBRANCH 9 14 BRANCH 13 17 ATOM 17 O LIG 1 -2.506 -1.042 -1.666 0.00 0.00 -0.479 OA ATOM 18 C LIG 1 -2.344 -1.725 -2.905 0.00 0.00 +0.279 C ENDBRANCH 13 17 ENDBRANCH 5 8 BRANCH 2 20 ATOM 19 C LIG 1 -2.886 5.125 1.355 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -1.930 4.079 1.452 0.00 0.00 -0.490 OA ENDBRANCH 2 20 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 O LIG 1 0.358 3.079 2.300 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 1.154 3.866 1.414 0.00 0.00 +0.229 C ENDBRANCH 1 21 BRANCH 1 23 ATOM 23 C LIG 1 0.721 0.750 1.936 0.00 0.00 +0.186 C BRANCH 23 24 ATOM 24 C LIG 1 1.680 0.378 0.822 0.00 0.00 -0.026 A ATOM 25 C LIG 1 3.066 0.486 1.004 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.949 0.129 -0.018 0.00 0.00 +0.012 A ATOM 27 C LIG 1 3.469 -0.354 -1.242 0.00 0.00 +0.017 A ATOM 28 C LIG 1 2.086 -0.439 -1.435 0.00 0.00 +0.012 A ATOM 29 C LIG 1 1.202 -0.087 -0.412 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 4.420 -0.725 -2.292 0.00 0.00 +0.141 A ATOM 31 N LIG 1 4.410 -1.905 -3.006 0.00 0.00 -0.333 N ATOM 32 C LIG 1 3.529 -3.033 -2.813 0.00 0.00 +0.150 C ATOM 33 C LIG 1 5.442 -1.873 -3.905 0.00 0.00 +0.119 A ATOM 34 C LIG 1 6.096 -0.674 -3.687 0.00 0.00 +0.162 A ATOM 35 N LIG 1 5.451 0.011 -2.668 0.00 0.00 -0.224 NA BRANCH 34 36 ATOM 36 C LIG 1 7.307 -0.128 -4.384 0.00 0.00 +0.436 C ATOM 37 F LIG 1 6.991 0.858 -5.266 0.00 0.00 -0.164 F ATOM 38 F LIG 1 8.223 0.386 -3.522 0.00 0.00 -0.164 F ATOM 39 F LIG 1 7.952 -1.090 -5.102 0.00 0.00 -0.164 F ENDBRANCH 34 36 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10