REMARK Name = BDB004742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.407 -2.181 -0.331 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.139 -2.036 0.518 0.00 0.00 -0.024 A ATOM 3 C LIG 1 -0.152 -1.111 0.124 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.003 -0.911 0.883 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.184 -1.667 2.046 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.214 -2.582 2.458 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.946 -2.760 1.704 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.019 0.007 0.544 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.815 0.025 1.168 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 1.984 0.964 -0.456 0.00 0.00 +0.250 C ATOM 11 O LIG 1 1.034 1.250 -1.174 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 3.234 1.744 -0.614 0.00 0.00 +0.057 A ATOM 13 C LIG 1 4.506 1.180 -0.441 0.00 0.00 +0.039 A ATOM 14 C LIG 1 5.667 1.950 -0.589 0.00 0.00 +0.049 A ATOM 15 C LIG 1 5.439 3.295 -0.913 0.00 0.00 +0.133 A ATOM 16 N LIG 1 4.226 3.878 -1.108 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 3.148 3.080 -0.965 0.00 0.00 +0.123 A BRANCH 14 18 ATOM 18 N LIG 1 6.923 1.419 -0.415 0.00 0.00 -0.329 N ATOM 19 C LIG 1 8.155 2.203 -0.511 0.00 0.00 +0.105 C ATOM 20 C LIG 1 9.241 1.221 -0.080 0.00 0.00 +0.020 C ATOM 21 C LIG 1 8.712 -0.110 -0.584 0.00 0.00 +0.020 C ATOM 22 C LIG 1 7.210 -0.012 -0.324 0.00 0.00 +0.105 C ENDBRANCH 14 18 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 -3.513 -1.464 0.344 0.00 0.00 -0.320 N ATOM 24 H LIG 1 -3.443 -1.577 1.351 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.638 -0.085 0.065 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -4.636 0.668 0.719 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -4.681 2.046 0.428 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -5.661 2.819 1.085 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -6.571 2.236 1.989 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -6.529 0.877 2.255 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -3.809 2.589 -0.451 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -2.928 1.775 -1.042 0.00 0.00 +0.223 A ATOM 33 C LIG 1 -5.569 0.099 1.623 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -2.821 0.465 -0.840 0.00 0.00 -0.220 NA BRANCH 28 35 ATOM 35 C LIG 1 -5.816 4.295 0.882 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -6.693 4.934 1.454 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -4.952 4.930 0.040 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -4.235 4.410 -0.458 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -5.057 5.921 -0.119 0.00 0.00 +0.145 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 -2.800 -3.690 -0.525 0.00 0.00 +0.110 C BRANCH 40 42 ATOM 41 C LIG 1 -4.920 -3.289 -1.689 0.00 0.00 +0.104 C ATOM 42 N LIG 1 -3.655 -4.021 -1.694 0.00 0.00 -0.306 NA ATOM 43 C LIG 1 -3.907 -5.463 -1.738 0.00 0.00 +0.104 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 9