REMARK Name = BDB064117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.391 1.129 0.287 0.00 0.00 +0.200 A ATOM 2 N LIG 1 3.056 0.869 0.419 0.00 0.00 -0.306 N ATOM 3 C LIG 1 2.344 -0.385 0.343 0.00 0.00 +0.144 C ATOM 4 C LIG 1 0.940 -0.242 0.925 0.00 0.00 +0.130 C ATOM 5 N LIG 1 0.270 0.952 0.397 0.00 0.00 -0.288 N ATOM 6 C LIG 1 0.949 2.230 0.642 0.00 0.00 +0.184 C ATOM 7 C LIG 1 -1.092 1.020 0.113 0.00 0.00 +0.250 C ATOM 8 O LIG 1 -1.722 2.075 0.108 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.425 2.085 0.514 0.00 0.00 +0.151 A ATOM 10 N LIG 1 3.333 3.035 0.477 0.00 0.00 -0.132 NA ATOM 11 N LIG 1 4.562 2.436 0.314 0.00 0.00 -0.126 NA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.840 -0.211 -0.202 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -1.412 -1.078 -1.204 0.00 0.00 +0.135 A ATOM 14 F LIG 1 -0.271 -0.852 -1.871 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -2.154 -2.211 -1.520 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -3.347 -2.471 -0.843 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -3.818 -1.589 0.144 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -3.046 -0.460 0.467 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 -5.107 -1.902 0.875 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 -5.960 -0.683 1.199 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -6.741 -0.013 0.128 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -7.498 1.098 0.494 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -8.261 1.788 -0.456 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -8.264 1.361 -1.783 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -7.509 0.250 -2.156 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -7.490 1.542 1.897 0.00 0.00 +0.272 A ATOM 27 O LIG 1 -8.152 2.505 2.269 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 -6.707 0.812 2.758 0.00 0.00 -0.242 N ATOM 29 H LIG 1 -6.687 1.108 3.729 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 -6.748 -0.438 -1.206 0.00 0.00 +0.010 A ATOM 31 N LIG 1 -5.957 -0.275 2.435 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 7 12 BRANCH 1 34 ATOM 32 C LIG 1 7.317 -0.663 -0.731 0.00 0.00 +0.120 A ATOM 33 O LIG 1 6.463 0.395 -0.794 0.00 0.00 -0.455 OA ATOM 34 C LIG 1 5.447 0.183 0.104 0.00 0.00 +0.172 A ATOM 35 C LIG 1 5.681 -1.024 0.746 0.00 0.00 +0.053 A ATOM 36 C LIG 1 6.869 -1.569 0.203 0.00 0.00 +0.047 A BRANCH 32 37 ATOM 37 C LIG 1 8.499 -0.616 -1.633 0.00 0.00 +0.155 C BRANCH 37 39 ATOM 38 C LIG 1 10.121 0.288 -0.080 0.00 0.00 +0.101 C ATOM 39 N LIG 1 9.766 -0.849 -0.926 0.00 0.00 -0.312 NA ATOM 40 H LIG 1 10.498 -0.964 -1.625 0.00 0.00 +0.122 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 1 34 TORSDOF 6