REMARK Name = BDB016850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.457 0.459 -1.052 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.641 0.240 0.189 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.700 0.557 -0.337 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.697 0.858 -1.657 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.945 1.109 -2.109 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -2.732 0.959 -1.047 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -1.989 0.639 0.095 0.00 0.00 -0.323 N ATOM 8 C LIG 1 0.648 0.812 -2.177 0.00 0.00 +0.272 C ATOM 9 O LIG 1 0.966 1.055 -3.329 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 19 ATOM 10 C LIG 1 5.723 0.440 -3.644 0.00 0.00 +0.046 C ATOM 11 C LIG 1 5.031 0.362 -2.315 0.00 0.00 -0.019 A ATOM 12 C LIG 1 5.714 0.205 -1.100 0.00 0.00 +0.116 A ATOM 13 N LIG 1 7.055 0.098 -0.834 0.00 0.00 -0.129 NA ATOM 14 N LIG 1 7.208 -0.035 0.476 0.00 0.00 -0.065 NA ATOM 15 N LIG 1 5.982 -0.021 1.028 0.00 0.00 -0.247 N ATOM 16 C LIG 1 5.850 -0.162 2.453 0.00 0.00 +0.175 C ATOM 17 C LIG 1 4.999 0.138 0.087 0.00 0.00 +0.091 A ATOM 18 C LIG 1 3.600 0.228 0.146 0.00 0.00 +0.053 A ATOM 19 C LIG 1 2.887 0.378 -1.058 0.00 0.00 +0.040 A ATOM 20 C LIG 1 3.618 0.442 -2.258 0.00 0.00 +0.029 A ENDBRANCH 1 19 BRANCH 2 21 ATOM 21 C LIG 1 0.721 -1.175 0.742 0.00 0.00 -0.021 A ATOM 22 C LIG 1 0.845 -1.378 2.128 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.900 -2.670 2.658 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.829 -3.771 1.809 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 0.894 -5.359 2.465 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 0.702 -3.593 0.434 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.646 -2.302 -0.097 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 -4.151 1.069 -1.030 0.00 0.00 -0.005 C ATOM 29 C LIG 1 -5.088 -0.069 -1.360 0.00 0.00 +0.066 C ATOM 30 C LIG 1 -6.505 0.238 -0.887 0.00 0.00 +0.165 C ATOM 31 O LIG 1 -6.920 1.504 -1.396 0.00 0.00 -0.375 OA ATOM 32 C LIG 1 -6.147 2.583 -0.867 0.00 0.00 +0.187 C ATOM 33 C LIG 1 -4.675 2.295 -0.833 0.00 0.00 +0.008 C ENDBRANCH 6 28 BRANCH 7 34 ATOM 34 C LIG 1 -2.412 0.420 1.473 0.00 0.00 +0.083 C ATOM 35 C LIG 1 -3.165 1.594 2.100 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -3.151 -0.901 1.669 0.00 0.00 +0.030 C ENDBRANCH 7 34 TORSDOF 4