REMARK Name = BDB018118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.282 1.974 2.167 0.00 0.00 +0.063 C ATOM 2 C LIG 1 3.246 2.969 1.639 0.00 0.00 +0.030 C ATOM 3 C LIG 1 1.903 2.789 2.332 0.00 0.00 +0.108 C ATOM 4 N LIG 1 1.365 1.449 2.106 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -0.012 1.307 1.934 0.00 0.00 +0.216 C ATOM 6 O LIG 1 -0.777 2.268 2.017 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 2.307 0.331 2.083 0.00 0.00 +0.108 C ATOM 8 C LIG 1 3.668 0.666 2.689 0.00 0.00 +0.030 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 5.439 1.826 1.180 0.00 0.00 +0.166 C ATOM 10 O LIG 1 6.345 2.656 1.120 0.00 0.00 -0.292 OA BRANCH 9 16 ATOM 11 C LIG 1 3.492 -0.942 -2.532 0.00 0.00 +0.044 C ATOM 12 C LIG 1 4.601 -0.674 -1.551 0.00 0.00 -0.036 A ATOM 13 C LIG 1 5.731 -1.509 -1.462 0.00 0.00 +0.062 A ATOM 14 C LIG 1 6.748 -1.246 -0.532 0.00 0.00 +0.016 A ATOM 15 C LIG 1 6.643 -0.147 0.320 0.00 0.00 +0.012 A ATOM 16 C LIG 1 5.512 0.672 0.258 0.00 0.00 +0.018 A ATOM 17 C LIG 1 4.506 0.425 -0.681 0.00 0.00 +0.015 A BRANCH 13 18 ATOM 18 C LIG 1 5.864 -2.698 -2.332 0.00 0.00 +0.337 C ATOM 19 O LIG 1 5.032 -3.584 -2.389 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 6.998 -2.667 -3.062 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 7.506 -1.836 -2.989 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 9 16 ENDBRANCH 1 9 BRANCH 5 22 ATOM 22 C LIG 1 -0.518 -0.106 1.635 0.00 0.00 +0.102 C BRANCH 22 23 ATOM 23 C LIG 1 -2.026 -0.257 1.273 0.00 0.00 -0.020 C ATOM 24 C LIG 1 -2.912 0.163 2.461 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -2.272 -1.763 1.017 0.00 0.00 +0.012 C BRANCH 23 26 ATOM 26 C LIG 1 -2.341 0.548 -0.017 0.00 0.00 +0.081 C BRANCH 26 27 ATOM 27 C LIG 1 -3.779 0.461 -0.481 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -4.639 1.381 0.051 0.00 0.00 -0.310 N ATOM 29 H LIG 1 -4.312 2.079 0.706 0.00 0.00 +0.170 HD ATOM 30 C LIG 1 -5.973 1.428 -0.259 0.00 0.00 +0.259 A ATOM 31 O LIG 1 -6.727 2.261 0.229 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -6.440 0.412 -1.217 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -5.495 -0.493 -1.717 0.00 0.00 +0.081 A ATOM 34 C LIG 1 -5.918 -1.474 -2.632 0.00 0.00 -0.024 A ATOM 35 C LIG 1 -7.268 -1.523 -3.022 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -8.193 -0.610 -2.513 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -4.939 -2.467 -3.192 0.00 0.00 +0.046 C ATOM 38 C LIG 1 -7.782 0.362 -1.606 0.00 0.00 +0.015 A ATOM 39 N LIG 1 -4.142 -0.447 -1.326 0.00 0.00 -0.233 NA ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 8