REMARK Name = BDB049135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.398 1.120 -1.207 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -1.250 -0.830 0.595 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.465 0.486 0.169 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -1.749 1.257 1.365 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.690 0.400 2.457 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.906 0.821 3.776 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.196 2.172 3.978 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.271 3.063 2.912 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -2.469 2.743 5.580 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.051 2.617 1.603 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -1.405 -0.843 1.966 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -1.305 -1.682 2.522 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -0.697 -2.185 -1.306 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -0.921 -2.035 -0.119 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -0.863 -3.091 0.722 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -0.642 -3.830 0.115 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -0.452 0.583 -2.240 0.00 0.00 +0.178 A ATOM 18 N LIG 1 0.879 0.207 -2.075 0.00 0.00 -0.195 N ATOM 19 N LIG 1 1.299 -0.327 -3.254 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 0.322 -0.142 -4.121 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -0.750 0.446 -3.525 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 1.801 0.316 -0.997 0.00 0.00 +0.069 A ATOM 23 C LIG 1 1.651 1.244 0.035 0.00 0.00 +0.031 A ATOM 24 C LIG 1 2.584 1.293 1.077 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.686 0.436 1.101 0.00 0.00 +0.121 A ATOM 26 C LIG 1 3.865 -0.460 0.053 0.00 0.00 +0.048 A ATOM 27 C LIG 1 2.933 -0.517 -0.992 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 4.514 0.604 2.175 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.538 -0.369 2.405 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 6.811 -0.102 1.634 0.00 0.00 -0.010 A ATOM 31 C LIG 1 7.216 1.204 1.324 0.00 0.00 +0.007 A ATOM 32 C LIG 1 8.408 1.433 0.634 0.00 0.00 +0.000 A ATOM 33 C LIG 1 9.215 0.361 0.259 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.833 -0.941 0.576 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.641 -1.172 1.264 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 36 ATOM 36 N LIG 1 -2.730 1.470 -1.754 0.00 0.00 -0.300 NA ATOM 37 H LIG 1 -2.556 1.752 -2.723 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -3.876 0.542 -1.784 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -4.641 0.601 -0.445 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -6.100 0.150 -0.503 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -6.327 -1.265 -1.027 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -6.130 -1.368 -2.535 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -4.693 -1.599 -2.988 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -3.576 -0.901 -2.208 0.00 0.00 +0.019 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 10