REMARK Name = BDB049141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.064 -0.398 -0.179 0.00 0.00 +0.158 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.635 1.066 -0.147 0.00 0.00 +0.016 A ATOM 3 C LIG 1 0.000 1.687 0.996 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.307 3.000 0.651 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.961 3.887 1.516 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.306 3.411 2.783 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.006 2.110 3.172 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 2.115 4.459 3.884 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.150 3.193 -0.624 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.083 4.062 -1.140 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.353 1.240 2.290 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.771 2.066 -1.117 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -1.380 2.120 -2.421 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -1.313 3.057 -3.203 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -2.072 1.016 -2.714 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -2.431 1.146 -3.612 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -0.671 -1.143 -1.429 0.00 0.00 +0.178 A ATOM 18 N LIG 1 0.569 -1.097 -2.059 0.00 0.00 -0.195 N ATOM 19 N LIG 1 0.423 -1.642 -3.295 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -0.787 -2.168 -3.328 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -1.470 -1.885 -2.183 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 1.845 -0.641 -1.642 0.00 0.00 +0.069 A ATOM 23 C LIG 1 2.209 -0.589 -0.295 0.00 0.00 +0.028 A ATOM 24 C LIG 1 3.471 -0.112 0.077 0.00 0.00 +0.006 A ATOM 25 C LIG 1 4.401 0.300 -0.887 0.00 0.00 -0.045 A ATOM 26 C LIG 1 4.045 0.206 -2.239 0.00 0.00 +0.006 A ATOM 27 C LIG 1 2.785 -0.270 -2.615 0.00 0.00 +0.028 A BRANCH 25 28 ATOM 28 C LIG 1 5.757 0.828 -0.453 0.00 0.00 +0.013 C ATOM 29 C LIG 1 5.939 2.294 -0.855 0.00 0.00 +0.012 C ATOM 30 C LIG 1 6.900 -0.034 -0.994 0.00 0.00 +0.012 C ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 31 ATOM 31 N LIG 1 -2.515 -0.394 0.102 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -2.719 0.334 0.784 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.001 -1.676 0.613 0.00 0.00 +0.082 C BRANCH 33 34 ATOM 34 C LIG 1 -4.504 -1.575 0.888 0.00 0.00 +0.015 C BRANCH 34 35 ATOM 35 C LIG 1 -5.059 -2.897 1.422 0.00 0.00 +0.001 C BRANCH 35 37 ATOM 36 C LIG 1 -7.115 -4.113 2.225 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -6.559 -2.800 1.697 0.00 0.00 -0.003 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11