REMARK Name = BDB004904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.182 0.441 -0.132 0.00 0.00 +0.111 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.355 -0.082 0.698 0.00 0.00 -0.025 A ATOM 3 C LIG 1 2.435 -0.718 0.052 0.00 0.00 +0.028 A ATOM 4 C LIG 1 3.545 -1.195 0.766 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.564 -1.050 2.151 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.502 -0.429 2.810 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.410 0.056 2.090 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 4.583 -1.797 0.021 0.00 0.00 -0.281 N ATOM 9 H LIG 1 4.449 -1.809 -0.981 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 5.797 -2.259 0.497 0.00 0.00 +0.248 C ATOM 11 O LIG 1 6.212 -2.195 1.648 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 6.689 -2.857 -0.537 0.00 0.00 +0.037 A ATOM 13 C LIG 1 8.070 -2.655 -0.422 0.00 0.00 +0.014 A ATOM 14 C LIG 1 8.940 -3.195 -1.372 0.00 0.00 +0.016 A ATOM 15 C LIG 1 8.428 -3.946 -2.430 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 9.604 -4.679 -3.715 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 7.057 -4.170 -2.542 0.00 0.00 +0.016 A ATOM 18 C LIG 1 6.184 -3.628 -1.594 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -0.153 1.812 0.268 0.00 0.00 -0.321 N ATOM 20 H LIG 1 0.671 2.300 0.614 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -0.799 2.635 -0.674 0.00 0.00 +0.130 A ATOM 22 C LIG 1 -1.138 3.959 -0.314 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -1.761 4.728 -1.309 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -2.082 6.053 -0.984 0.00 0.00 +0.063 A ATOM 25 C LIG 1 -1.822 6.626 0.271 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -1.232 5.852 1.258 0.00 0.00 +0.002 A ATOM 27 N LIG 1 -2.046 4.211 -2.520 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 -1.694 2.942 -2.749 0.00 0.00 +0.223 A ATOM 29 C LIG 1 -0.895 4.529 0.969 0.00 0.00 +0.013 A ATOM 30 N LIG 1 -1.091 2.124 -1.884 0.00 0.00 -0.220 NA BRANCH 24 31 ATOM 31 C LIG 1 -2.716 6.917 -1.991 0.00 0.00 +0.244 C ATOM 32 O LIG 1 -2.059 7.707 -2.661 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 -4.083 6.817 -2.074 0.00 0.00 -0.325 N ATOM 34 H LIG 1 -4.594 6.056 -1.641 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -4.531 7.326 -2.825 0.00 0.00 +0.145 HD ENDBRANCH 24 31 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -1.020 -0.515 -0.148 0.00 0.00 +0.122 C BRANCH 36 39 ATOM 37 N LIG 1 -2.884 -1.556 0.969 0.00 0.00 -0.314 N ATOM 38 H LIG 1 -3.140 -1.818 0.029 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -1.862 -0.627 1.113 0.00 0.00 +0.215 C ATOM 40 O LIG 1 -1.691 0.001 2.149 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 -3.891 -1.712 2.009 0.00 0.00 +0.119 C BRANCH 41 42 ATOM 42 C LIG 1 -4.701 -3.017 1.883 0.00 0.00 +0.102 C BRANCH 42 44 ATOM 43 C LIG 1 -6.676 -4.187 1.161 0.00 0.00 +0.104 C ATOM 44 N LIG 1 -5.921 -2.935 1.054 0.00 0.00 -0.307 NA ATOM 45 C LIG 1 -5.651 -2.638 -0.350 0.00 0.00 +0.104 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 11