REMARK Name = BDB037591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.100 2.546 -0.306 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.642 1.282 -0.037 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.426 0.158 -0.816 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.256 -0.855 -0.271 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.936 -0.383 0.787 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.453 0.213 -2.028 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.531 1.298 -1.784 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.475 0.872 0.977 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.875 2.621 -1.332 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.262 3.698 -1.794 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.419 -2.252 -0.701 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.699 -2.647 -1.055 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.885 -1.843 -1.088 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.062 -2.771 -1.264 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.517 -4.179 -1.294 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.947 -1.913 -0.034 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.986 -4.025 -1.472 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.473 -3.038 -0.725 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.607 -4.244 -2.884 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.347 -4.418 -4.004 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -1.802 1.512 2.248 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -1.666 0.560 3.447 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -1.933 1.310 4.748 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -2.763 2.459 4.564 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.803 2.232 3.618 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.204 2.137 2.220 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.530 0.908 -0.778 0.00 0.00 -0.299 N ATOM 28 H LIG 1 2.192 0.601 0.123 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.879 0.900 -1.054 0.00 0.00 +0.245 C ATOM 30 O LIG 1 4.352 1.173 -2.150 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.774 0.493 0.063 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.967 -0.170 -0.252 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.847 -0.582 0.761 0.00 0.00 -0.037 A ATOM 34 C LIG 1 6.511 -0.320 2.096 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.331 0.358 2.413 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.464 0.769 1.399 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.123 -1.311 0.416 0.00 0.00 +0.109 C ATOM 38 I LIG 1 7.796 -3.412 0.407 0.00 0.00 -0.080 I ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 39 ATOM 39 C LIG 1 1.086 -1.085 -2.471 0.00 0.00 -0.001 C ATOM 40 C LIG 1 1.721 -1.189 -3.838 0.00 0.00 +0.004 C ATOM 41 C LIG 1 0.450 -1.934 -3.548 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 -1.875 4.215 -0.730 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -0.672 3.825 0.117 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 8