REMARK Name = BDB049106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.302 1.875 -0.981 0.00 0.00 +0.111 A ATOM 2 N LIG 1 1.892 0.571 -1.179 0.00 0.00 -0.323 N ATOM 3 C LIG 1 2.717 -0.254 -0.442 0.00 0.00 +0.070 A ATOM 4 C LIG 1 3.602 0.618 0.181 0.00 0.00 +0.089 A ATOM 5 C LIG 1 4.592 0.108 1.030 0.00 0.00 +0.030 A ATOM 6 C LIG 1 4.662 -1.278 1.232 0.00 0.00 +0.011 A ATOM 7 C LIG 1 3.768 -2.162 0.604 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.775 -1.644 -0.253 0.00 0.00 +0.036 A ATOM 9 N LIG 1 3.338 1.915 -0.166 0.00 0.00 -0.232 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 3.862 -3.613 0.838 0.00 0.00 -0.018 A ATOM 11 C LIG 1 4.014 -4.509 -0.234 0.00 0.00 +0.010 A ATOM 12 C LIG 1 4.101 -5.888 -0.014 0.00 0.00 +0.020 A ATOM 13 C LIG 1 4.037 -6.386 1.284 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 4.141 -8.081 1.557 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 3.887 -5.519 2.363 0.00 0.00 +0.020 A ATOM 16 C LIG 1 3.802 -4.141 2.139 0.00 0.00 +0.010 A ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 C LIG 1 1.674 3.079 -1.611 0.00 0.00 +0.074 C BRANCH 17 19 ATOM 18 C LIG 1 0.100 3.684 0.296 0.00 0.00 +0.004 C ATOM 19 C LIG 1 1.261 4.132 -0.580 0.00 0.00 +0.004 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 2 20 ATOM 20 C LIG 1 0.821 0.118 -2.056 0.00 0.00 +0.158 C BRANCH 20 21 ATOM 21 C LIG 1 -0.556 0.298 -1.460 0.00 0.00 -0.028 A ATOM 22 C LIG 1 -1.597 0.794 -2.258 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -2.889 0.938 -1.743 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -3.183 0.590 -0.417 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -2.144 0.074 0.372 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -0.852 -0.077 -0.142 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 -4.543 0.745 0.132 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -5.244 1.970 0.144 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -6.560 2.047 0.627 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -7.189 0.912 1.133 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.511 -0.302 1.149 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.207 -0.385 0.651 0.00 0.00 +0.009 A BRANCH 28 33 ATOM 33 C LIG 1 -4.661 3.237 -0.351 0.00 0.00 +0.337 C ATOM 34 O LIG 1 -5.213 3.935 -1.183 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.514 3.575 0.273 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 -3.193 2.915 0.916 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 8